68771558
  -OEChem-05052405512D

 60 61  0     1  0  0  0  0  0999 V2000
   10.6603   -3.4720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.5280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    2.5280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602    2.5280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.4720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263   -4.8380    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   -3.1060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603   -4.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603   -2.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    3.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602    3.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.9720    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -2.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -1.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    4.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 31  1  0  0  0  0
  7 31  1  0  0  0  0
  8 20  2  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 29  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 54  1  0  0  0  0
 33 35  2  0  0  0  0
 33 55  1  0  0  0  0
 34 36  2  0  0  0  0
 34 56  1  0  0  0  0
 35 36  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68771558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
863

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OcJAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwwQSCAADCjBmBQwAILAABKIQiFSEPACAAAgAAAIiIGIAIgIYDKAkRGUIAAglgCIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[bis(fluoranyl)-[4-[3-oxidanylidene-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[difluoro-[4-[3-keto-3-(4-phenylbutylamino)-2-(triflylamino)propyl]phenyl]methyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24F5N2O6PS/c22-20(23,35(30,31)32)17-11-9-16(10-12-17)14-18(28-36(33,34)21(24,25)26)19(29)27-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,18,28H,4-5,8,13-14H2,(H,27,29)(H2,30,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
AJFGAFFXEPUAFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
558.10128547

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24F5N2O6PS

> <PUBCHEM_MOLECULAR_WEIGHT>
558.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCCCNC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)NS(=O)(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCCCNC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)NS(=O)(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
558.10128547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
16  17  3
18  24  8
18  25  8
24  27  8
25  28  8
26  27  8
26  28  8
29  32  8
29  33  8
32  34  8
33  35  8
34  36  8
35  36  8

$$$$