Mrv1572004251604432D          

 24 26  0  0  0  0            999 V2000
    3.3130   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271   -1.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -1.7538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661   -0.5276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    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
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22  1  1  0  0  0  0
 22 17  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008278

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3

> <INCHI_KEY>
NYRMIJKDBAQCHC-UHFFFAOYSA-N

> <FORMULA>
C18H14F3NO2

> <MOLECULAR_WEIGHT>
333.31

> <EXACT_MASS>
333.097663184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.347927466668075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.642163488333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.385416787632266

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9475967069783735

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
93.50660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Flurtamone

> <CAS>
96525-23-4

> <SYNONYMS>
3(2H)-Furanone, 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-

$$$$