50987951
  -OEChem-06192423212D

 29 29  0     0  0  0  0  0  0999 V2000
    5.4641    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 17  3  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50987951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIQAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwIAAAAADAPBmEwyAIMAAACYBiFSEACiAAAgAAAIiAAIBIhIoCKAkRHEIAhghgCIiA8QgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[(4-cyano-2-fluoro-phenyl)methyl]-N-ethyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[(4-cyano-2-fluorophenyl)methyl]-<I>N</I>-ethylacetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[(4-cyano-2-fluoranyl-phenyl)methyl]-N-ethyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(4-cyano-2-fluoro-benzyl)-N-ethyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12ClFN2O/c1-2-16(12(17)6-13)8-10-4-3-9(7-15)5-11(10)14/h3-5H,2,6,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MSBAYCXHBCVKMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
254.0622189

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12ClFN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
254.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=C(C=C(C=C1)C#N)F)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=C(C=C(C=C1)C#N)F)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
44.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.0622189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  13  8
12  14  8
13  16  8
14  16  8
8  11  8
8  12  8

$$$$
