67579200
  -OEChem-04262405062D

 75 76  0     1  0  0  0  0  0999 V2000
    5.4641    6.0950    0.0000 P   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    7.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    6.0950    0.0000 O   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
    5.4641    0.0950    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
    8.9282   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.4050    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   -5.9050    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
    8.0622   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -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
    7.1962   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  3  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
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  3  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
    5.4641    2.0950    0.0000 C   0  0  0  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
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8660    1.5950    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
    4.5981    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2708   -6.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -5.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -7.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4516   -5.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -5.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -7.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -6.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -4.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -3.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -4.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    6.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1 32  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4 31  2  0  0  0  0
  5 74  1  0  0  0  0
  6 75  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 55  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
  9 59  1  0  0  0  0
 10 24  1  0  0  0  0
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 10 66  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 23 27  1  0  0  0  0
 23 57  1  0  0  0  0
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 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 67  1  0  0  0  0
 30 34  2  0  0  0  0
 30 68  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67579200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAIAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHggQCCAADSjBmAQyAILAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[2-acetamido-3-[1-(4-cyclohexylbutylcarbamoyl)propylamino]-3-oxo-propyl]phenyl]phosphonic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[2-acetamido-3-[[1-(4-cyclohexylbutylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]phosphonic acid

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[2-acetamido-3-[[1-(4-cyclohexylbutylamino)-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propyl]phenyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-acetamido-3-[1-(4-cyclohexylbutylcarbamoyl)propylamino]-3-keto-propyl]phenyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H40N3O6P/c1-3-22(24(30)26-16-8-7-11-19-9-5-4-6-10-19)28-25(31)23(27-18(2)29)17-20-12-14-21(15-13-20)35(32,33)34/h12-15,19,22-23H,3-11,16-17H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)(H2,32,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
YGRJTUDKHQKJLT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
509.26547300

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40N3O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
509.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)NCCCCC1CCCCC1)NC(=O)C(CC2=CC=C(C=C2)P(=O)(O)O)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(=O)NCCCCC1CCCCC1)NC(=O)C(CC2=CC=C(C=C2)P(=O)(O)O)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.26547300

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
21  23  3
24  26  3
28  29  8
28  30  8
29  33  8
30  34  8
32  33  8
32  34  8

$$$$