11522867
  -OEChem-05132416472D

 37 37  0     1  0  0  0  0  0999 V2000
    5.1350    3.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.3450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    2.3450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    3.8819    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  7  2  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11522867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOYIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwgQCCAADCjBmBQyAILAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[4-(2-acetamido-3-amino-3-oxo-propyl)phenyl]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[4-(2-acetamido-3-azanyl-3-oxidanylidene-propyl)phenyl]-bis(fluoranyl)methyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[4-(2-acetamido-3-amino-3-keto-propyl)phenyl]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15F2N2O5P/c1-7(17)16-10(11(15)18)6-8-2-4-9(5-3-8)12(13,14)22(19,20)21/h2-5,10H,6H2,1H3,(H2,15,18)(H,16,17)(H2,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ADQRUBWJOBSRJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.3

> <PUBCHEM_EXACT_MASS>
336.06866491

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15F2N2O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
336.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.06866491

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  11  3
13  16  8
13  17  8
14  18  8
14  19  8
16  18  8
17  19  8

$$$$