69040450
  -OEChem-04182410032D

 55 57  0     1  0  0  0  0  0999 V2000
    8.0622   -3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    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
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    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
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    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
    8.9282    3.7500    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
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  2  0  0  0  0
  7  4  1  1  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  2  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  2  0  0  0  0
 15 39  1  0  0  0  0
 16 22  1  0  0  0  0
 16 40  1  0  0  0  0
 17 23  2  0  0  0  0
 17 41  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69040450

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHwAQAAAADCjBngw+wJPIEACoAzV3VACCgCAxAiAI2KG4ZJgIYPLAlbGUIAhgkgDIyAcYiICOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[4-fluoro-N-[3-(5-fluoro-2-pyridyl)propyl]-3-methyl-anilino]-N-methyl-2-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[4-fluoro-N-[3-(5-fluoro-2-pyridinyl)propyl]-3-methylanilino]-N-methyl-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[4-fluoro-<I>N</I>-[3-(5-fluoropyridin-2-yl)propyl]-3-methylanilino]-<I>N</I>-methyl-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[4-fluoro-N-[3-(5-fluoropyridin-2-yl)propyl]-3-methylanilino]-N-methyl-2-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[(4-fluoranyl-3-methyl-phenyl)-[3-(5-fluoranylpyridin-2-yl)propyl]amino]-N-methyl-2-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[4-fluoro-N-[3-(5-fluoro-2-pyridyl)propyl]-3-methyl-anilino]-N-methyl-2-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25F2N3O/c1-17-15-21(12-13-22(17)26)29(14-6-9-20-11-10-19(25)16-28-20)23(24(30)27-2)18-7-4-3-5-8-18/h3-5,7-8,10-13,15-16,23H,6,9,14H2,1-2H3,(H,27,30)/t23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XKZUJGAGUFSQQM-QHCPKHFHSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
409.19656875

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25F2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)N(CCCC2=NC=C(C=C2)F)C(C3=CC=CC=C3)C(=O)NC)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)N(CCCC2=NC=C(C=C2)F)[C@@H](C3=CC=CC=C3)C(=O)NC)F

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.19656875

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  14  8
10  15  8
11  16  8
11  17  8
14  19  8
15  20  8
16  22  8
17  23  8
18  24  8
19  21  8
20  21  8
22  26  8
23  26  8
24  28  8
28  30  8
29  30  8
7  4  5
6  18  8
6  29  8

$$$$