11472813
  -OEChem-04202400032D

 31 31  0     1  0  0  0  0  0999 V2000
    4.9641   -1.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -3.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8170    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 22  3  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11472813

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIcAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQAAAADAjBmBQwwINAAACYBiVSUACiAAAhAgAIiACIZIgI4CLAkbGUIAhgkADIyA8QgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-cyano-<I>N</I>-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-cyano-3-(trifluoromethyl)phenyl]-[2,2,2-tris(fluoranyl)ethyl]amino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9F6N3O/c13-11(14,15)6-21(5-10(20)22)8-2-1-7(4-19)9(3-8)12(16,17)18/h1-3H,5-6H2,(H2,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDYGKWOTFUOWOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
325.06498089

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9F6N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
325.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1N(CC(=O)N)CC(F)(F)F)C(F)(F)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1N(CC(=O)N)CC(F)(F)F)C(F)(F)F)C#N

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.06498089

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
11  16  8
14  15  8
15  18  8
16  19  8
18  19  8

$$$$