59875024
  -OEChem-05092407422D

 75 76  0     1  0  0  0  0  0999 V2000
    7.8671    5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.7500    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
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -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
    8.5991   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  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
    3.4030    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  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
    7.7331   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    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
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.7500    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
    5.1350   -3.2500    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
    7.7331    4.2500    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
    6.8671   -4.2500    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
    2.5369    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.7500    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
    5.8671    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    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
    4.5981   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    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
    7.4040   -4.5600    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
    3.1569    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    5.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -5.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  2  0  0  0  0
  6 20  2  0  0  0  0
  7 22  2  0  0  0  0
 12  8  1  1  0  0  0
  8 20  1  0  0  0  0
  8 46  1  0  0  0  0
 14  9  1  6  0  0  0
  9 15  1  0  0  0  0
  9 48  1  0  0  0  0
 17 10  1  1  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 22  1  0  0  0  0
 11 38  1  0  0  0  0
 11 66  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 14 43  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 23 34  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 29  1  0  0  0  0
 24 53  1  0  0  0  0
 25 30  2  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 35  1  0  0  0  0
 27 32  1  0  0  0  0
 27 55  1  0  0  0  0
 28 33  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 36  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59875024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
813

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7scAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADCjBmBQyAILAAACIAiFSEAACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-[(1S)-1-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-[[(1S)-1-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-(methylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-N-[(2S)-3-[4-(1,1-difluoroethyl)phenyl]-1-[[(2S)-3-[4-(1,1-difluoroethyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-<I>N</I>-[(2<I>S</I>)-3-[4-(1,1-difluoroethyl)phenyl]-1-[[(2<I>S</I>)-3-[4-(1,1-difluoroethyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-N-[(2S)-3-[4-(1,1-difluoroethyl)phenyl]-1-[[(2S)-3-[4-(1,1-difluoroethyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-N-[(2S)-3-[4-[1,1-bis(fluoranyl)ethyl]phenyl]-1-[[(2S)-3-[4-[1,1-bis(fluoranyl)ethyl]phenyl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-N-[(1S)-1-[4-(1,1-difluoroethyl)benzyl]-2-[[(1S)-1-[4-(1,1-difluoroethyl)benzyl]-2-keto-2-(methylamino)ethyl]amino]-2-keto-ethyl]valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H36F4N4O3/c1-5-6-21(33)24(37)35-23(16-18-9-13-20(14-10-18)28(3,31)32)26(39)36-22(25(38)34-4)15-17-7-11-19(12-8-17)27(2,29)30/h7-14,21-23H,5-6,15-16,33H2,1-4H3,(H,34,38)(H,35,37)(H,36,39)/t21-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XQHLXMSGOTVGJZ-VABKMULXSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
552.27235367

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36F4N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
552.6

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
552.27235367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
17  10  5
18  24  8
18  25  8
21  27  8
21  28  8
24  29  8
25  30  8
26  29  8
26  30  8
27  32  8
28  33  8
31  32  8
31  33  8
12  8  5
14  9  6

$$$$