69622849
  -OEChem-05102406372D

 58 60  0     1  0  0  0  0  0999 V2000
    5.4641   -4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9292   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0  0  0  0
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  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
 10  7  1  6  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 44  1  0  0  0  0
  9 22  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
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 13 21  1  0  0  0  0
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 15 41  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
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 20 23  1  0  0  0  0
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 21 24  2  0  0  0  0
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 25 51  1  0  0  0  0
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 30 54  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69622849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHwAQAAAADCjBngw+wJPIEACoAzV3VACCgCAxAiAI2KG4ZJgIYPLAlbGUIAhgliDIyAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-phenyl-N-[2-(2-pyridylmethylamino)acetyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]-N-[1-oxo-2-(2-pyridinylmethylamino)ethyl]-N-phenylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-<I>N</I>-phenyl-<I>N</I>-[2-(pyridin-2-ylmethylamino)acetyl]propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-phenyl-N-[2-(pyridin-2-ylmethylamino)acetyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-N-phenyl-N-[2-(pyridin-2-ylmethylamino)ethanoyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-phenyl-N-[2-(2-pyridylmethylamino)acetyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24F2N4O3/c1-17(30-23(32)13-18-11-19(26)14-20(27)12-18)25(34)31(22-8-3-2-4-9-22)24(33)16-28-15-21-7-5-6-10-29-21/h2-12,14,17,28H,13,15-16H2,1H3,(H,30,32)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FHTNENOYFYKFPK-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
466.18164696

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24F2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
466.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)N(C1=CC=CC=C1)C(=O)CNCC2=CC=CC=N2)NC(=O)CC3=CC(=CC(=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N(C1=CC=CC=C1)C(=O)CNCC2=CC=CC=N2)NC(=O)CC3=CC(=CC(=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.18164696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
13  20  8
13  21  8
18  25  8
18  26  8
20  23  8
21  24  8
22  30  8
23  27  8
24  27  8
25  29  8
26  28  8
28  31  8
29  31  8
30  32  8
32  34  8
33  34  8
10  7  6
9  22  8
9  33  8

$$$$