72706057
  -OEChem-05032418222D

 50 50  0     1  0  0  0  0  0999 V2000
    7.1962    3.9050    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    2.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -5.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 22  2  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  9 28  2  0  0  0  0
 13 10  1  6  0  0  0
 10 22  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 25 11  1  6  0  0  0
 11 37  1  0  0  0  0
 24 12  1  1  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72706057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwgQCCAADCjhmBYyAILAABCIQilSkIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(1S)-1-methyl-2-oxo-ethyl]amino]-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[4-[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-oxo-3-[[(2S)-1-oxopropan-2-yl]amino]propyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[4-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-aminopropanoyl]amino]-3-oxo-3-[[(2<I>S</I>)-1-oxopropan-2-yl]amino]propyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[[(2S)-1-oxopropan-2-yl]amino]propyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[4-[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-oxidanylidene-3-[[(2S)-1-oxidanylidenepropan-2-yl]amino]propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-keto-3-[[(1S)-2-keto-1-methyl-ethyl]amino]propyl]phenyl]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22F2N3O6P/c1-9(8-22)20-15(24)13(21-14(23)10(2)19)7-11-3-5-12(6-4-11)16(17,18)28(25,26)27/h3-6,8-10,13H,7,19H2,1-2H3,(H,20,24)(H,21,23)(H2,25,26,27)/t9-,10-,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VRXJFCQYILPWLA-KWBADKCTSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
421.12142875

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22F2N3O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
421.33

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

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

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.12142875

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
13  10  6
25  11  6
24  12  5
15  17  8
15  18  8
17  20  8
18  21  8
19  20  8
19  21  8

$$$$