58918880
  -OEChem-05142413362D

 50 50  0     1  0  0  0  0  0999 V2000
    3.7320    2.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    4.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    3.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    2.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    3.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    4.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -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 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  7 20  2  0  0  0  0
 16  8  1  6  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 20  1  0  0  0  0
  9 25  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  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
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58918880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwgQACAADCjhmBYyAILAARCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkRGUIAAgkgAIiAcYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25F2N2O4P/c1-5-23-25(22,24-6-2)16(17,18)13-8-7-12(9-11(13)3)10-14(19)15(21)20-4/h7-9,14H,5-6,10,19H2,1-4H3,(H,20,21)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XRMVIDGJTKZIMZ-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
378.15200060

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25F2N2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
378.35

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=O)(C(C1=C(C=C(C=C1)C[C@@H](C(=O)NC)N)C)(F)F)OCC

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.15200060

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  14  8
10  17  8
12  15  8
12  18  8
14  15  8
17  18  8
16  8  6

$$$$