10076476
  -OEChem-04262421252D

 78 79  0     1  0  0  0  0  0999 V2000
    5.4641    6.5950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.5950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    5.5950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5856   -6.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7741   -3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9875   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7741    7.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  2  0  0  0  0
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  7 77  1  0  0  0  0
  8 78  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
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 16 19  1  0  0  0  0
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 18 20  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 70  1  0  0  0  0
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 33 35  1  0  0  0  0
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 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
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 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10076476

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
841

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OYIAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHwgQCCAADSjBmBQyAIPAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[[4-[(2S)-2-acetamido-3-[[(2S)-1-[3-cyclohexylpropyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[4-[(2<I>S</I>)-2-acetamido-3-[[(2<I>S</I>)-1-[3-cyclohexylpropyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[4-[(2S)-2-acetamido-3-[[(2S)-1-[3-cyclohexylpropyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H40F2N3O6P/c1-4-22(25(34)31(3)16-8-11-19-9-6-5-7-10-19)30-24(33)23(29-18(2)32)17-20-12-14-21(15-13-20)26(27,28)38(35,36)37/h12-15,19,22-23H,4-11,16-17H2,1-3H3,(H,29,32)(H,30,33)(H2,35,36,37)/t22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QPFJPSMUHTYLAF-GOTSBHOMSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
559.26227933

> <PUBCHEM_MOLECULAR_FORMULA>
C26H40F2N3O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
559.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)N(C)CCCC1CCCCC1)NC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](C(=O)N(C)CCCC1CCCCC1)NC(=O)[C@H](CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
559.26227933

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
23  11  6
26  12  5
30  31  8
30  32  8
31  34  8
32  35  8
33  34  8
33  35  8

$$$$