46931944
  -OEChem-05112405582D

 44 44  0     1  0  0  0  0  0999 V2000
    4.5981    1.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    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
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057    3.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    2.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    1.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    3.2360    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  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  5 12  2  0  0  0  0
  8  6  1  6  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46931944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHggQACAADCjhmAYyAILAARCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAgkAAIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(diethoxyphosphorylmethylamino)-3-phenyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(diethoxyphosphorylmethylamino)-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(diethoxyphosphorylmethylamino)-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(diethoxyphosphorylmethylamino)-3-phenylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(diethoxyphosphorylmethylamino)-3-phenyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(diethoxyphosphorylmethylamino)-3-phenyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H23N2O4P/c1-3-19-21(18,20-4-2)11-16-13(14(15)17)10-12-8-6-5-7-9-12/h5-9,13,16H,3-4,10-11H2,1-2H3,(H2,15,17)/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CDLXPNSUFXOVHQ-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
314.13954422

> <PUBCHEM_MOLECULAR_FORMULA>
C14H23N2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
314.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(CNC(CC1=CC=CC=C1)C(=O)N)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=O)(CN[C@@H](CC1=CC=CC=C1)C(=O)N)OCC

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.13954422

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  17  8
14  18  8
17  19  8
18  19  8
8  6  6

$$$$