146152948
  -OEChem-06142410222D

 45 46  0     0  0  0  0  0  0999 V2000
   10.7166    0.6250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827   -0.7410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5739    0.5251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109   -0.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414   -1.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -0.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8506   -1.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827   -1.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8506   -2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827   -2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506   -0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391    0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449   -0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386   -1.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2400   -1.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1932   -1.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947   -1.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2400   -2.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386   -3.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947   -3.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1932   -2.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256   -0.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    0.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181   -3.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152   -3.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9032   -1.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    0.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -0.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    0.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    1.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    1.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1070    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 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  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  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  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 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  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>
146152948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAAAAAAAHwAYAAAADgjBgBQBAALAAABKGAEQEAgAAAAAAAAAAIEIAAAAABIAgAAEAAAAFgCAAAEciECPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(trifluoromethyl)cyclohexyl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[1-(trifluoromethyl)cyclohexyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[1-(trifluoromethyl)cyclohexyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(trifluoromethyl)cyclohexyl]methyl]propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(trifluoromethyl)cyclohexyl]methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22F3N3O/c1-2-3-10-15(21-22-15)11-7-13(23)20-12-14(16(17,18)19)8-5-4-6-9-14/h1H,3-12H2,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
JGGAVKLZZOMQAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
329.17149682

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22F3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
329.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2(CCCCC2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2(CCCCC2)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>
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

$$$$
