167856506
  -OEChem-06142410242D

 43 44  0     1  0  0  0  0  0999 V2000
    2.0000    5.3770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.7430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    4.0110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -0.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  3  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167856506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMYAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHwAIAAAADQjhgBYBAAMABABKGAEQEAgAAAAAAAAAAAEIAAAAABIAgAAEAAAGBgCAAAGcmAKMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(trifluoromethoxymethyl)-1-piperidyl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[3-(trifluoromethoxymethyl)-1-piperidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[3-(trifluoromethyloxymethyl)piperidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(trifluoromethoxymethyl)piperidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20F3N3O2/c1-2-3-7-14(19-20-14)8-6-13(22)21-9-4-5-12(10-21)11-23-15(16,17)18/h1,12H,3-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
STBZBOJNWKBGIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
331.15076138

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC(C2)COC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CCCC(C2)COC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
54.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.15076138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9  17  3

$$$$
