57115195
  -OEChem-04242405242D

 93 93  0     1  0  0  0  0  0999 V2000
    5.4641    7.0950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.0950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    6.0950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    8.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    7.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    7.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9050    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
    8.9282   -6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -7.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -8.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0950    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
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 16 27  1  0  0  0  0
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 20 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 24 32  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 33  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
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 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
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 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 34  1  0  0  0  0
 31 72  1  0  0  0  0
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 32 35  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 36  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
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 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 37 41  1  0  0  0  0
 37 85  1  0  0  0  0
 38 42  2  0  0  0  0
 38 86  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 87  1  0  0  0  0
 42 88  1  0  0  0  0
 44 89  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57115195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
976

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uYIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwgQCCAADSjBmBQyAIPAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H49F2N4O7P/c1-7-9-11-17-36(18-12-10-8-2)29(40)21(5)33-28(39)26(20(3)4)35-27(38)25(34-22(6)37)19-23-13-15-24(16-14-23)30(31,32)44(41,42)43/h13-16,20-21,25-26H,7-12,17-19H2,1-6H3,(H,33,39)(H,34,37)(H,35,38)(H2,41,42,43)/t21?,25-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QRHWWAQMSUUIEX-ABYYJQROSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
646.33069324

> <PUBCHEM_MOLECULAR_FORMULA>
C30H49F2N4O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
646.7

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

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

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
646.33069324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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  6
26  14  6
19  30  3
34  37  8
34  38  8
37  41  8
38  42  8
39  41  8
39  42  8

$$$$