146152581
  -OEChem-06142410202D

 45 46  0     1  0  0  0  0  0999 V2000
    9.4651    4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    3.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651    3.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -4.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651    2.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -4.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  3  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAAAAAAAHwAYAAAADQjBgBQBAALAAABKGAEQEAgAAAAAAAAAAIEIAAAAABIAwAAEAAAAFgCAAAEYiMCOAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(trifluoromethyl)cyclohexyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[3-(trifluoromethyl)cyclohexyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(trifluoromethyl)cyclohexyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(trifluoromethyl)cyclohexyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[3-(trifluoromethyl)cyclohexyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[3-(trifluoromethyl)cyclohexyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22F3N3O/c1-2-3-7-15(21-22-15)8-9-20-14(23)11-12-5-4-6-13(10-12)16(17,18)19/h1,12-13H,3-11H2,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WOCLSZJKXKKZDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
329.17149682

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22F3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
329.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2CCCC(C2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CC2CCCC(C2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
53.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.17149682

> <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>
8  14  3
9  15  3

$$$$
