69722041
  -OEChem-05112419372D

 32 32  0     1  0  0  0  0  0999 V2000
    4.5981    2.8450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.8450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.8450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
 10  9  1  1  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69722041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOYIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwgQCCAADCjBmBQwAILAABCIQiFSEIACAAAgAAAIiIGAAIgIYDKAkRGUIAAgkAAIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[[(2S)-2-amino-3-phenyl-propanoyl]amino]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[[(2<I>S</I>)-2-amino-3-phenylpropanoyl]amino]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[[(2S)-2-amino-3-phenylpropanoyl]amino]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-bis(fluoranyl)methyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[[(2S)-2-amino-3-phenyl-propanoyl]amino]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13F2N2O4P/c11-10(12,19(16,17)18)14-9(15)8(13)6-7-4-2-1-3-5-7/h1-5,8H,6,13H2,(H,14,15)(H2,16,17,18)/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LNDUIHISQDZDGJ-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
294.05810022

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13F2N2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
294.19

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.05810022

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
12  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8
10  9  5

$$$$