69622811
  -OEChem-05112402292D

 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  3  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    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
    8.0622    1.7500    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
    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
    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
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.9282    0.2500    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
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    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
   11.5263    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    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
    5.4641   -0.3700    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
    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
    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
    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
    8.3082    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    0.2500    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
   10.6603    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.0600    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
   12.0632    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
 10  7  1  6  0  0  0
  7 16  1  0  0  0  0
  7 38  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 32  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  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
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 29  2  0  0  0  0
 23 49  1  0  0  0  0
 24 29  1  0  0  0  0
 24 50  1  0  0  0  0
 25 32  1  0  0  0  0
 25 51  1  0  0  0  0
 26 33  2  0  0  0  0
 26 52  1  0  0  0  0
 27 31  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69622811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHwAQAAAADCjBmgw+wJPIEACoAjV3VACCgCAxAiAI2KG4ZJgIYHLA1fGUJAhgliDIyAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[methyl(4-pyridyl)amino]acetyl]-N-phenyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]-N-[2-[methyl(pyridin-4-yl)amino]-1-oxoethyl]-N-phenylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-<I>N</I>-[2-[methyl(pyridin-4-yl)amino]acetyl]-<I>N</I>-phenylpropanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[methyl(pyridin-4-yl)amino]acetyl]-N-phenylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-N-[2-[methyl(pyridin-4-yl)amino]ethanoyl]-N-phenyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[methyl(4-pyridyl)amino]acetyl]-N-phenyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24F2N4O3/c1-17(29-23(32)14-18-12-19(26)15-20(27)13-18)25(34)31(22-6-4-3-5-7-22)24(33)16-30(2)21-8-10-28-11-9-21/h3-13,15,17H,14,16H2,1-2H3,(H,29,32)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MTIMFYHUNSXIDK-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <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)CN(C)C2=CC=NC=C2)NC(=O)CC3=CC(=CC(=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N(C1=CC=CC=C1)C(=O)CN(C)C2=CC=NC=C2)NC(=O)CC3=CC(=CC(=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
82.6

> <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>
15  20  8
15  21  8
18  25  8
18  26  8
19  27  8
19  28  8
20  23  8
21  24  8
23  29  8
24  29  8
25  32  8
26  33  8
27  31  8
28  30  8
30  34  8
31  34  8
10  7  6
9  32  8
9  33  8

$$$$