Mrv1572004191602182D          

 29 31  0  0  0  0            999 V2000
   -3.2704    6.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    6.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    7.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    4.7757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.6007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.7132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.8401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 20  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  2  0  0  0  0
 26 19  1  4  0  0  0
 27 19  2  0  0  0  0
 28 16  1  0  0  0  0
 29 11  1  0  0  0  0
 27 29  1  4  0  0  0
M  END
> <DATABASE_ID>
CHEM008248

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CC1=CC=CC=C1)=NC(=NOCC1CC1)C1=C(C=CC(F)=C1F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)

> <INCHI_KEY>
ACMXQHFNODYQAT-UHFFFAOYSA-N

> <FORMULA>
C20H17F5N2O2

> <MOLECULAR_WEIGHT>
412.36

> <EXACT_MASS>
412.12101861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.74335281075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(cyclopropylmethoxy)imino][2,3-difluoro-6-(trifluoromethyl)phenyl]methyl}-2-phenylethanimidic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.411905176333334

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.234506769040097

> <JCHEM_PKA_STRONGEST_BASIC>
-1.127303209040314

> <JCHEM_POLAR_SURFACE_AREA>
54.18000000000001

> <JCHEM_REFRACTIVITY>
96.5984

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(cyclopropylmethoxy)imino][2,3-difluoro-6-(trifluoromethyl)phenyl]methyl}-2-phenylethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyflufenamid

> <CAS>
180409-60-3

$$$$