57077906
  -OEChem-05072412382D

 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
    8.0622   -5.4050    0.0000 C   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
    7.1962   -5.9050    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
    7.1962   -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
    8.0622   -7.4050    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
    6.3301   -1.4050    0.0000 C   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
    5.4641   -2.9050    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  2  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
    4.5981   -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
    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
    7.5252   -5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -6.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -5.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -5.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -6.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -7.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -6.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -6.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -7.4876    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
    7.6636   -7.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -7.8800    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
    6.0010   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.4419    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
    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
    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
    3.7320    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 20  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 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
 21  9  1  1  0  0  0
  9 25  1  0  0  0  0
  9 59  1  0  0  0  0
 24 10  1  1  0  0  0
 10 31  1  0  0  0  0
 10 66  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  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
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  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>
57077906

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAIAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHggQCCAADSjBmAQyAIPAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H40N3O6P/c1-4-22(25(31)28(3)16-8-11-19-9-6-5-7-10-19)27-24(30)23(26-18(2)29)17-20-12-14-21(15-13-20)35(32,33)34/h12-15,19,22-23H,4-11,16-17H2,1-3H3,(H,26,29)(H,27,30)(H2,32,33,34)/t22-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PALHYHNDIXXDKQ-PKTZIBPZSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
509.26547300

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40N3O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
509.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)N(C)CCCC1CCCCC1)NC(=O)C(CC2=CC=C(C=C2)P(=O)(O)O)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C(=O)N(C)CCCC1CCCCC1)NC(=O)[C@H](CC2=CC=C(C=C2)P(=O)(O)O)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.26547300

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
24  10  5
28  29  8
28  30  8
29  33  8
30  34  8
32  33  8
32  34  8
21  9  5

$$$$