167765655
  -OEChem-06142410242D

 43 45  0     1  0  0  0  0  0999 V2000
   12.8610    0.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    1.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8610    2.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774    0.3503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774    1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8610    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700    2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    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 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 25  3  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167765655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgBgAAAHwAIAAAACCjBlxQvkBcMEADqGRd3dAgAgC0REqABUAE4cACASBJAiAAUAAAIBgLAACEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5<I>H</I>-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18F3N5O/c1-3-4-6-15(21-22-15)7-5-13(25)24-9-8-23-10-12(16(17,18)19)20-14(23)11(24)2/h1,10-11H,4-9H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PLURKHOKOLMPHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
353.14634470

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18F3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
353.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=NC(=CN2CCN1C(=O)CCC3(N=N3)CCC#C)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2=NC(=CN2CCN1C(=O)CCC3(N=N3)CCC#C)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.14634470

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  19  3
20  21  8
6  15  8
6  20  8
9  15  8
9  21  8

$$$$
