146153053
  -OEChem-06142410232D

 44 45  0     0  0  0  0  0  0999 V2000
    6.3751    4.8835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    3.8654    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0562    1.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    2.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882    0.9227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    3.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134   -2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7673    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1252    2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5072    0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -4.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -1.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    0.6353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -1.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    0.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5757    1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    1.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589    2.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7149    2.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    3.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5356    3.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9176    1.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156    0.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    0.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850    4.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -4.8835    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 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 34  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
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  3  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153053

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHwAYAAAADgzBlhQDhBLIFEDqGYVwVA6AiCAPYCAAGIH9REAGABpEwCQPCajAFgDQAUEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(difluoromethyl)oxazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-(difluoromethyl)-5-oxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butyl-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-tert-butyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[bis(fluoranyl)methyl]-2-tert-butyl-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1,3-oxazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(difluoromethyl)oxazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20F2N4O2/c1-5-6-7-16(21-22-16)8-9-19-13(23)11-10(12(17)18)20-14(24-11)15(2,3)4/h1,12H,6-9H2,2-4H3,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XCKDTAKUURLTQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
338.15543222

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20F2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
338.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NC(=C(O1)C(=O)NCCC2(N=N2)CCC#C)C(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NC(=C(O1)C(=O)NCCC2(N=N2)CCC#C)C(F)F

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.15543222

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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

> <PUBCHEM_BONDANNOTATIONS>
19  21  8
3  15  8
3  19  8
8  15  8
8  21  8

$$$$
