70094828
  -OEChem-04232414062D

 73 74  0     1  0  0  0  0  0999 V2000
    5.4641    0.5000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
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  7 16  2  0  0  0  0
  8 22  2  0  0  0  0
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  9 44  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  0  0  0  0
 10 59  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 22  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 60  1  0  0  0  0
 26 30  2  0  0  0  0
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 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
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 28 31  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 34 36  2  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70094828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OYIAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwgQCCAADyjJmBQyAILAADCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTCUIAAglgCIiAcYgMAPQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-benzylphenyl)methyl-[2-[[2,2-dimethyl-1-(methylcarbamoyl)propyl]carbamoyl]-5,5,5-trifluoro-pentyl]phosphinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[2-[[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-oxomethyl]-5,5,5-trifluoropentyl]-[[4-(phenylmethyl)phenyl]methyl]phosphinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-benzylphenyl)methyl-[2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5,5,5-trifluoropentyl]phosphinic acid

> <PUBCHEM_IUPAC_NAME>
(4-benzylphenyl)methyl-[2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5,5,5-trifluoropentyl]phosphinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[[3,3-dimethyl-1-(methylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]-5,5,5-tris(fluoranyl)pentyl]-[[4-(phenylmethyl)phenyl]methyl]phosphinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-benzylbenzyl)-[2-[[2,2-dimethyl-1-(methylcarbamoyl)propyl]carbamoyl]-5,5,5-trifluoro-pentyl]phosphinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H36F3N2O4P/c1-26(2,3)23(25(34)31-4)32-24(33)22(14-15-27(28,29)30)18-37(35,36)17-21-12-10-20(11-13-21)16-19-8-6-5-7-9-19/h5-13,22-23H,14-18H2,1-4H3,(H,31,34)(H,32,33)(H,35,36)

> <PUBCHEM_IUPAC_INCHIKEY>
IHXYDMMVEDLUPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
540.23647912

> <PUBCHEM_MOLECULAR_FORMULA>
C27H36F3N2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
540.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(C(=O)NC)NC(=O)C(CCC(F)(F)F)CP(=O)(CC1=CC=C(C=C1)CC2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(C(=O)NC)NC(=O)C(CCC(F)(F)F)CP(=O)(CC1=CC=C(C=C1)CC2=CC=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
95.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.23647912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
12  15  3
13  22  3
23  25  8
23  26  8
25  29  8
26  30  8
28  29  8
28  30  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8

$$$$