68511136
  -OEChem-04242401382D

 32 32  0     1  0  0  0  0  0999 V2000
    4.5981    2.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68511136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
299

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHggQCCAADCjBmAQwAILAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAgkAAIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2-amino-1-benzyl-2-oxo-ethyl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2-amino-1-benzyl-2-keto-ethyl)amino]methylphosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N2O4P/c11-10(13)9(12-7-17(14,15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)(H2,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
HAFIHXKNERTOLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
258.07694396

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
258.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NCP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NCP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.07694396

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  13  8
10  14  8
13  15  8
14  16  8
15  17  8
16  17  8
8  9  3

$$$$