146149757
  -OEChem-06142410192D

 41 43  0     1  0  0  0  0  0999 V2000
    3.3594   -2.6093    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -0.8600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457    1.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797   -0.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7438   -1.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7438   -1.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219   -0.6578    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3808    0.3081    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7492   -1.2498    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6442    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5209   -1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6457    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3778    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1098    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1098    1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9759    1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8419    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400   -1.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -0.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    1.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    1.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -0.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -1.7552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148   -1.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -2.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132   -0.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9103   -0.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763    0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9792    0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3219   -0.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7204    0.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8978    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4992    1.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3788    2.6093    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 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMYAAAAAAAAAAAAAAEAAAAeIAAAAsAAAAAAAAAAAAAAAAHwAICAAADWzBgBQBAAMAAgBKGAEQEAgAAAAAAAAAAAEIAAAAABIAgAAEQAAGBgCAAAG8yACOgAAAAAAAAAAAAAAAAAAAACEADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[5-oxidanyl-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18F3N3O2/c1-2-3-5-13(19-20-13)6-4-12(22)21-9-10-7-11(21)8-14(10,23)15(16,17)18/h1,10-11,23H,3-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
CISYHBXOLAYTBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
329.13511131

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
329.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC3CC2CC3(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC3CC2CC3(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
65.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.13511131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
10  12  3
11  4  3
9  12  3

$$$$
