58918874
  -OEChem-05132407292D

 94 95  0     1  0  0  0  0  0999 V2000
    3.7320   -6.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    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
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    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
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    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
    4.5981   -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
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -7.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    7.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -7.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    7.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1215   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7522    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6494   -7.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -8.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    7.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    8.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057    8.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    7.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -9.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -9.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -9.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -8.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520   -7.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -6.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    9.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0981    6.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  2  0  0  0  0
  1 31  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  2  0  0  0  0
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 15 55  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  1  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 28  2  0  0  0  0
 21 32  1  0  0  0  0
 23 30  2  0  0  0  0
 23 35  1  0  0  0  0
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 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  2  0  0  0  0
 25 31  1  0  0  0  0
 25 36  1  0  0  0  0
 26 28  1  0  0  0  0
 26 38  1  0  0  0  0
 27 29  2  0  0  0  0
 27 33  1  0  0  0  0
 27 37  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 39  1  0  0  0  0
 30 60  1  0  0  0  0
 32 36  2  0  0  0  0
 32 61  1  0  0  0  0
 35 37  2  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 45  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 42 46  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
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 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
 48 92  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58918874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PcMAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwgQACAADSjhmBYyAILAARCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methyl-phenyl]-N-[(1S)-1-[[4-[diethoxyphosphoryl(difluoro)methyl]-3-methyl-phenyl]methyl]-2-(methylamino)-2-oxo-ethyl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methylphenyl]-N-[(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methylphenyl]-1-(methylamino)-1-oxopropan-2-yl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methylphenyl]-<I>N</I>-[(2<I>S</I>)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methylphenyl]-1-(methylamino)-1-oxopropan-2-yl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methylphenyl]-N-[(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methylphenyl]-1-(methylamino)-1-oxopropan-2-yl]-2-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]-3-methyl-phenyl]-N-[(2S)-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]-3-methyl-phenyl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S)-1-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methyl-benzyl]-2-keto-2-(methylamino)ethyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methyl-phenyl]-2-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H46F4N2O8P2/c1-9-43-47(41,44-10-2)31(33,34)26-15-13-24(17-21(26)5)19-23(7)29(39)38-28(30(40)37-8)20-25-14-16-27(22(6)18-25)32(35,36)48(42,45-11-3)46-12-4/h13-18,23,28H,9-12,19-20H2,1-8H3,(H,37,40)(H,38,39)/t23-,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KWIYLAJNBZCCRD-FIPFOOKPSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
724.26655307

> <PUBCHEM_MOLECULAR_FORMULA>
C32H46F4N2O8P2

> <PUBCHEM_MOLECULAR_WEIGHT>
724.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(C(C1=C(C=C(C=C1)CC(C)C(=O)NC(CC2=CC(=C(C=C2)C(F)(F)P(=O)(OCC)OCC)C)C(=O)NC)C)(F)F)OCC

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

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
724.26655307

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <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  15  5
17  24  5
21  28  8
21  32  8
23  30  8
23  35  8
25  26  8
25  36  8
26  28  8
27  29  8
27  37  8
29  30  8
32  36  8
35  37  8

$$$$