70592375
  -OEChem-05052410282D

 46 47  0     1  0  0  0  0  0999 V2000
    5.8301    4.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70592375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHwAQAAAADCjBmBQyAIPAAACIAiFSEACCAAAkAAAIiIEIBMgIYDKAlRGUIQhglgCIiYcYiMCOQAAAAAAAAACAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(dimethylamino)cyclohexyl]-4-(2,2,2-trifluoroethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(dimethylamino)cyclohexyl]-4-(2,2,2-trifluoroethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(dimethylamino)cyclohexyl]-4-(2,2,2-trifluoroethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(dimethylamino)cyclohexyl]-4-(2,2,2-trifluoroethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(dimethylamino)cyclohexyl]-4-[2,2,2-tris(fluoranyl)ethyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(dimethylamino)cyclohexyl]-4-(2,2,2-trifluoroethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23F3N2O/c1-22(2)15-6-4-3-5-14(15)21-16(23)13-9-7-12(8-10-13)11-17(18,19)20/h7-10,14-15H,3-6,11H2,1-2H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
HLVXBSTYJDGCOP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
328.17624785

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23F3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
328.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1CCCCC1NC(=O)C2=CC=C(C=C2)CC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1CCCCC1NC(=O)C2=CC=C(C=C2)CC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.17624785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
16  17  8
16  18  8
17  20  8
18  21  8
19  20  8
19  21  8
7  5  3
8  6  3

$$$$