Mrv1572004251604352D          

 23 24  0  0  0  0            999 V2000
   -2.0329   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -1.3184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.7474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008094

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3

> <INCHI_KEY>
RBNIGDFIUWJJEV-UHFFFAOYSA-N

> <FORMULA>
C17H15ClFNO3

> <MOLECULAR_WEIGHT>
335.76

> <EXACT_MASS>
335.0724492

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.760426710002577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.868584909666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.164775443078127

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
85.0762

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flamprop-methyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flamprop-methyl

> <CAS>
52756-25-9

$$$$