59875037
  -OEChem-04262409222D

 72 73  0     1  0  0  0  0  0999 V2000
   10.6603    4.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -5.2978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.1549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6603   -3.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3031   -2.8890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    3.3450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602    3.3450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.2110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.4790    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    4.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    4.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 21  2  0  0  0  0
  1 46  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  2  0  0  0  0
  2 49  1  0  0  0  0
  3 39  1  0  0  0  0
  4 39  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 40  1  0  0  0  0
  8 40  1  0  0  0  0
  9 46  1  0  0  0  0
 10 46  1  0  0  0  0
 11 49  1  0  0  0  0
 12 49  1  0  0  0  0
 13 32  1  0  0  0  0
 13 66  1  0  0  0  0
 14 29  2  0  0  0  0
 15 33  2  0  0  0  0
 16 37  2  0  0  0  0
 17 69  1  0  0  0  0
 18 70  1  0  0  0  0
 19 71  1  0  0  0  0
 20 72  1  0  0  0  0
 23 26  1  0  0  0  0
 23 33  1  0  0  0  0
 23 56  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 57  1  0  0  0  0
 25 37  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 37  1  0  0  0  0
 28 53  1  0  0  0  0
 30 34  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  0  0  0  0
 34 43  2  0  0  0  0
 34 44  1  0  0  0  0
 35 41  1  0  0  0  0
 35 58  1  0  0  0  0
 36 42  2  0  0  0  0
 36 59  1  0  0  0  0
 38 41  2  0  0  0  0
 38 42  1  0  0  0  0
 38 46  1  0  0  0  0
 41 60  1  0  0  0  0
 42 61  1  0  0  0  0
 43 47  1  0  0  0  0
 43 62  1  0  0  0  0
 44 48  2  0  0  0  0
 44 63  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 45 49  1  0  0  0  0
 47 64  1  0  0  0  0
 48 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59875037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PcMAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwgQCCAADGzBmBQwAILAAhCIQiFSEIICAAAgAAAIiIHIAIgKYDKAkTGUIAAglgCYiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[4-[3-[[2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-3-oxo-2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]amino]propyl]phenyl]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[[3,3,3-trifluoro-2-hydroxy-1-oxo-2-(trifluoromethyl)propyl]amino]propyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]amino]propyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]amino]propyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[4-[3-[[1-azanyl-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-2-[[3,3,3-tris(fluoranyl)-2-oxidanyl-2-(trifluoromethyl)propanoyl]amino]propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[4-[3-[[2-amino-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]amino]-3-keto-2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]amino]propyl]phenyl]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23F10N3O10P2/c25-21(26,48(42,43)44)13-5-1-11(2-6-13)9-15(17(35)38)36-18(39)16(37-19(40)20(41,23(29,30)31)24(32,33)34)10-12-3-7-14(8-4-12)22(27,28)49(45,46)47/h1-8,15-16,41H,9-10H2,(H2,35,38)(H,36,39)(H,37,40)(H2,42,43,44)(H2,45,46,47)

> <PUBCHEM_IUPAC_INCHIKEY>
ZIWUXFSTWAYQMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
765.06989956

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23F10N3O10P2

> <PUBCHEM_MOLECULAR_WEIGHT>
765.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)N)NC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)NC(=O)C(C(F)(F)F)(C(F)(F)F)O)C(F)(F)P(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(C(=O)N)NC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)NC(=O)C(C(F)(F)F)(C(F)(F)F)O)C(F)(F)P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
237

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
765.06989956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
26  27  3
28  30  3
31  35  8
31  36  8
34  43  8
34  44  8
35  41  8
36  42  8
38  41  8
38  42  8
43  47  8
44  48  8
45  47  8
45  48  8

$$$$