72462680
  -OEChem-04232404242D

 47 47  0     1  0  0  0  0  0999 V2000
    4.2690    2.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766    4.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    3.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690    2.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    3.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690    4.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72462680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOYIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwgQACAADCjhmBYyAILAARCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkRGUIAAgkgAIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-<I>N</I>-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]phenyl]-N-methyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23F2N2O4P/c1-4-22-24(21,23-5-2)15(16,17)12-8-6-11(7-9-12)10-13(18)14(20)19-3/h6-9,13H,4-5,10,18H2,1-3H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
UNQPXHMYRBALER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
364.13635054

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23F2N2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
364.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(C(C1=CC=C(C=C1)CC(C(=O)NC)N)(F)F)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=O)(C(C1=CC=C(C=C1)CC(C(=O)NC)N)(F)F)OCC

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.13635054

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
13  17  8
13  18  8
15  17  8
16  18  8
14  8  3

$$$$