57117422
  -OEChem-04262418102D

 74 74  0     1  0  0  0  0  0999 V2000
    5.4641    4.8100    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -4.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    5.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    6.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    6.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    5.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641    5.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    5.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641    6.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -7.3100    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 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 31  2  0  0  0  0
 10 33  1  0  0  0  0
 10 74  1  0  0  0  0
 11 33  2  0  0  0  0
 15 12  1  1  0  0  0
 12 19  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 51  1  0  0  0  0
 14 20  1  0  0  0  0
 27 14  1  6  0  0  0
 14 52  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 29  1  0  0  0  0
 25 53  1  0  0  0  0
 26 30  2  0  0  0  0
 26 54  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 37  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 38  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57117422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
871

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PYIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwgQCCAADSjhmBYyCILAAxCIQiHSGIACAAAgAAAIiIGIAIgKYDKAkTGUYAAglgCYiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[[(2R)-2-[[2-acetamido-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanoyl]amino]-3-methyl-butanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[[(2R)-2-[[2-acetamido-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[[(2<I>R</I>)-2-[[2-acetamido-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[[(2R)-2-[[2-acetamido-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[[(2R)-2-[[2-acetamido-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]phenyl]propanoyl]amino]-3-methyl-butanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[[(2R)-2-[[2-acetamido-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]propanoyl]amino]-3-methyl-butanoyl]amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H36F2N3O8P/c1-7-36-38(35,37-8-2)24(25,26)18-11-9-17(10-12-18)13-19(28-16(6)30)21(31)29-20(14(3)4)22(32)27-15(5)23(33)34/h9-12,14-15,19-20H,7-8,13H2,1-6H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34)/t15-,19?,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UDONBKLZHYMIKG-CSKFVBRQSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
563.22080844

> <PUBCHEM_MOLECULAR_FORMULA>
C24H36F2N3O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
563.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(C(C1=CC=C(C=C1)CC(C(=O)NC(C(C)C)C(=O)NC(C)C(=O)O)NC(=O)C)(F)F)OCC

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

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
563.22080844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  12  5
27  14  6
17  18  3
23  25  8
23  26  8
24  29  8
24  30  8
25  29  8
26  30  8

$$$$