168268672
  -OEChem-06192423322D

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    2.0000   -3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1830    0.0000 N   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
    3.7320    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3170    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   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6830    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
    2.8660   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1830    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    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  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 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  3  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
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 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 22 27  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168268672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IcAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAAAAAADAjBmhQ8wJMIEAC4BjV3VACCgCAxAiAI2CE4ZJgIoOLA0ZGEIAhghgDIyAcQgEAOAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-N-(3-pyridylmethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-N-(3-pyridinylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-<I>N</I>-(pyridin-3-ylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-N-(pyridin-3-ylmethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-N-(pyridin-3-ylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-N-(3-pyridylmethyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11F6N3O/c18-16(19,20)12-6-13(17(21,22)23)8-14(7-12)26(15(27)3-4-24)10-11-2-1-5-25-9-11/h1-2,5-9H,3,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
VCOSAURLPACJNT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
387.08063096

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11F6N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
387.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)CN(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)CN(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
57

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.08063096

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
11  14  8
13  15  8
14  16  8
15  17  8
16  17  8
18  23  8
18  24  8
23  25  8
25  26  8
9  24  8
9  26  8

$$$$
