146149750
  -OEChem-06142410192D

 42 43  0     1  0  0  0  0  0999 V2000
    3.3100    2.5189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.5189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -0.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1401   -0.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    0.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -1.0689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401    0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5062    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.5189    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5062    1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3722    2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -2.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2382    2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    0.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756    0.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182   -0.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167    0.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096   -0.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066   -0.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    0.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -0.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941    2.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760   -0.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -2.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -2.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578   -3.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -3.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751    2.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 21 25  3  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsYAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHwAYCAAADEzBkhQvhBLIFkDqGJF3VA4AiCAbQCAAUIHrQAAHABpAwSAPCACCFgDTAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3,3,3-trifluoro-2-hydroxy-2-(5-methyloxazol-2-yl)propyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[3,3,3-trifluoro-2-hydroxy-2-(5-methyl-2-oxazolyl)propyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[3,3,3-trifluoro-2-hydroxy-2-(5-methyl-1,3-oxazol-2-yl)propyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3,3,3-trifluoro-2-hydroxy-2-(5-methyl-1,3-oxazol-2-yl)propyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[3,3,3-tris(fluoranyl)-2-(5-methyl-1,3-oxazol-2-yl)-2-oxidanyl-propyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[3,3,3-trifluoro-2-hydroxy-2-(5-methyloxazol-2-yl)propyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17F3N4O3/c1-3-4-6-13(21-22-13)7-5-11(23)20-9-14(24,15(16,17)18)12-19-8-10(2)25-12/h1,8,24H,4-7,9H2,2H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PAGVNKYBZAQWAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
358.12527490

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17F3N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
358.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(O1)C(CNC(=O)CCC2(N=N2)CCC#C)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(O1)C(CNC(=O)CCC2(N=N2)CCC#C)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.12527490

> <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>
10  19  8
10  23  8
22  23  8
15  4  3
5  19  8
5  22  8

$$$$
