59875051
  -OEChem-04252413222D

 61 62  0     1  0  0  0  0  0999 V2000
    6.0010   -6.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  1 34  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  2 37  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  1  0  0  0  0
  7 21  2  0  0  0  0
  8 25  2  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 61  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 16 25  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  6  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 32  1  0  0  0  0
 26 48  1  0  0  0  0
 27 33  2  0  0  0  0
 27 49  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 50  1  0  0  0  0
 30 36  2  0  0  0  0
 30 51  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 35 54  1  0  0  0  0
 36 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59875051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PcMAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwgQCCAADSjBmBQyAILAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[4-[(2S)-3-[[2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-2-methyl-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[4-[3-amino-2-[[(2S)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-methyl-1-oxopropyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[4-[3-amino-2-[[(2<I>S</I>)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-methylpropanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[4-[3-amino-2-[[(2S)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-methylpropanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[4-[3-azanyl-2-[[(2S)-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-2-methyl-propanoyl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[4-[(2S)-3-[[2-amino-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]amino]-3-keto-2-methyl-propyl]phenyl]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24F4N2O8P2/c1-12(10-13-2-6-15(7-3-13)20(22,23)36(30,31)32)19(29)27-17(18(26)28)11-14-4-8-16(9-5-14)21(24,25)37(33,34)35/h2-9,12,17H,10-11H2,1H3,(H2,26,28)(H,27,29)(H2,30,31,32)(H2,33,34,35)/t12-,17?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PEZLBSFXPVPKST-WHUIICBVSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
570.09440237

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24F4N2O8P2

> <PUBCHEM_MOLECULAR_WEIGHT>
570.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
187

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
570.09440237

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  24  6
19  20  3
22  26  8
22  27  8
23  29  8
23  30  8
26  32  8
27  33  8
28  32  8
28  33  8
29  35  8
30  36  8
31  35  8
31  36  8

$$$$