70146843
  -OEChem-04232405522D

 51 52  0     1  0  0  0  0  0999 V2000
    5.4641   -4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
 10  6  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
 11  7  1  6  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  2  0  0  0  0
  9 17  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  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
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 28  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70146843

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAQAAAADCjBngw+gJPIEACoAzV3VACCgCAxAiAI2KG4ZJgIYPLAlbGUIAhglgDIyAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(2-pyridylmethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]-N-(2-pyridinylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-amino-1-oxopropan-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-<I>N</I>-(pyridin-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-N-(pyridin-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S)-2-amino-2-keto-1-methyl-ethyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(2-pyridylmethyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22F2N4O3/c1-12(25-18(27)9-14-7-15(21)10-16(22)8-14)20(29)26(13(2)19(23)28)11-17-5-3-4-6-24-17/h3-8,10,12-13H,9,11H2,1-2H3,(H2,23,28)(H,25,27)/t12-,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QZLAZOIZGBIJLX-STQMWFEESA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
404.16599690

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22F2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)N(CC1=CC=CC=N1)C(C)C(=O)N)NC(=O)CC2=CC(=CC(=C2)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N(CC1=CC=CC=N1)[C@@H](C)C(=O)N)NC(=O)CC2=CC(=CC(=C2)F)F

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.16599690

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  20  8
20  22  8
21  23  8
21  24  8
22  26  8
23  28  8
24  27  8
25  26  8
27  29  8
28  29  8
10  6  6
11  7  6
8  16  8
8  25  8

$$$$