44462921
  -OEChem-05211318322D

 63 63  0     1  0  0  0  0  0999 V2000
    5.4641    5.8450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.8450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    4.8450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    6.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  6 31  2  0  0  0  0
  7 62  1  0  0  0  0
  8 63  1  0  0  0  0
 10 32  2  0  0  0  0
 15 11  1  6  0  0  0
 11 21  1  0  0  0  0
 11 45  1  0  0  0  0
 18 12  1  1  0  0  0
 12 31  1  0  0  0  0
 12 48  1  0  0  0  0
 13 23  1  0  0  0  0
 13 32  1  0  0  0  0
 13 53  1  0  0  0  0
 14 24  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44462921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwgQCCAADCjBmBQyAILAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[4-[(2S)-2-acetamido-3-[[(1S)-5-acetamido-1-carbamoyl-pentyl]amino]-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[4-[(2S)-2-acetamido-3-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[4-[(2S)-2-acetamido-3-[[(2S)-6-acetamido-1-amino-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[4-[(2S)-2-acetamido-3-[[(2S)-6-acetamido-1-azanyl-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[4-[(2S)-2-acetamido-3-[[(1S)-5-acetamido-1-carbamoyl-pentyl]amino]-3-keto-propyl]phenyl]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H29F2N4O7P/c1-12(27)24-10-4-3-5-16(18(23)29)26-19(30)17(25-13(2)28)11-14-6-8-15(9-7-14)20(21,22)34(31,32)33/h6-9,16-17H,3-5,10-11H2,1-2H3,(H2,23,29)(H,24,27)(H,25,28)(H,26,30)(H2,31,32,33)/t16-,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WNWRSXVTZWXJTI-IRXDYDNUSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
506.174192

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29F2N4O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
506.437428

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCCCC(C(=O)N)NC(=O)C(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC(=O)C

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

> <PUBCHEM_CACTVS_TPSA>
188

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.174192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  11  6
18  12  5
22  25  8
22  26  8
25  28  8
26  29  8
27  28  8
27  29  8

$$$$