9547919
  -OEChem-05072409352D

 57 58  0     1  0  0  0  0  0999 V2000
    5.1350    5.0950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.0950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    4.0950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -3.5127    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
    6.0010   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    5.6319    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 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  0  0  0  0
  9 29  2  0  0  0  0
 13 10  1  6  0  0  0
 10 18  1  0  0  0  0
 10 40  1  0  0  0  0
 15 11  1  1  0  0  0
 11 29  1  0  0  0  0
 11 41  1  0  0  0  0
 12 20  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  2  0  0  0  0
 28 47  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9547919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYIAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwgQCCAADCjBmBQyAILAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[4-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-3-phenylpropanoyl]amino]-3-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[4-[(2S)-2-[[(2S)-2-acetamido-3-phenyl-propanoyl]amino]-3-azanyl-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KPMMESISHWWXNM-ROUUACIJSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
483.13707882

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24F2N3O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
483.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.13707882

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  10  6
15  11  5
17  21  8
17  22  8
19  27  8
19  28  8
21  24  8
22  25  8
23  24  8
23  25  8
27  30  8
28  31  8
30  32  8
31  32  8

$$$$