69723075
  -OEChem-04262421252D

 60 60  0     1  0  0  0  0  0999 V2000
    2.8660    4.1900    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    5.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 21  2  0  0  0  0
 10  7  1  6  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
 15  8  1  6  0  0  0
  8 45  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69723075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHggQCCAADSjJmAQyAILAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(1R)-1-[[(1S)-1-benzyl-2-(methylamino)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]propylphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(2R)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propylphosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[(2<I>R</I>)-4-methyl-1-[[(2<I>S</I>)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propylphosphonic acid

> <PUBCHEM_IUPAC_NAME>
3-[[(2R)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propylphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[(2R)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]propylphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(1R)-1-[[(1S)-1-benzyl-2-keto-2-(methylamino)ethyl]carbamoyl]-3-methyl-butyl]amino]propylphosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32N3O5P/c1-14(2)12-16(21-10-7-11-28(25,26)27)19(24)22-17(18(23)20-3)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-17,21H,7,10-13H2,1-3H3,(H,20,23)(H,22,24)(H2,25,26,27)/t16-,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IFFQQEMKUWYPKO-SJORKVTESA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
413.20795813

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32N3O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC)NCCCP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC)NCCCP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.20795813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
22  23  8
22  24  8
23  25  8
24  26  8
25  28  8
26  28  8
10  7  6
15  8  6

$$$$