69596881
  -OEChem-04162414132D

 34 34  0     1  0  0  0  0  0999 V2000
    3.3100    2.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3100   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841   -0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8819    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  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  9  7  1  6  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69596881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
375

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHggQCCAADCjBmAQyAILAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgAIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-benzyl-2-(methylamino)-2-oxo-ethyl]carbamoylphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoylphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-1-benzyl-2-keto-2-(methylamino)ethyl]carbamoylphosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15N2O5P/c1-12-10(14)9(13-11(15)19(16,17)18)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,14)(H,13,15)(H2,16,17,18)/t9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JRQPAWDQTUYZGH-VIFPVBQESA-N

> <PUBCHEM_XLOGP3>
-1.1

> <PUBCHEM_EXACT_MASS>
286.07185858

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15N2O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
286.22

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.07185858

> <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>
11  13  8
11  14  8
13  16  8
14  17  8
16  18  8
17  18  8
9  7  6

$$$$