69596886
  -OEChem-04232410572D

 53 53  0     1  0  0  0  0  0999 V2000
    3.4030    2.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    1.6340    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 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
 14  8  1  6  0  0  0
  8 15  1  0  0  0  0
  8 39  1  0  0  0  0
 12  9  1  1  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69596886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHggQCCAADSjBmAQyAILAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-[[(1S)-1-benzyl-2-(methylamino)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoylphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-oxomethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-4-methyl-1-[[(2<I>S</I>)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoylphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoylphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamoylphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-1-[[(1S)-1-benzyl-2-keto-2-(methylamino)ethyl]carbamoyl]-3-methyl-butyl]carbamoylphosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N3O6P/c1-11(2)9-13(20-17(23)27(24,25)26)16(22)19-14(15(21)18-3)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)(H2,24,25,26)/t13-,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BPATYOVJZZFRRC-KBPBESRZSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
399.15592256

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N3O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

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

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

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.15592256

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
19  22  8
19  23  8
22  24  8
23  25  8
24  27  8
25  27  8
14  8  6
12  9  5

$$$$