167918438
  -OEChem-06142410252D

 38 40  0     0  0  0  0  0  0999 V2000
   11.1289   -1.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289   -2.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1289   -3.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -3.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -1.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1289   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 25  3  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167918438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgB8AAAHwAYAAAACAyBlhAxxrLIFEDqGaVyVAyCiCAvciAImCGnfNgOZrrEtbufOajm1BnY6cec2QOQAAAAAgAAECAAAAAEAAAgQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-4-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-4-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-(trifluoromethyl)-1,3-benzoxazol-4-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-4-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-4-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-4-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13F3N4O2/c1-2-3-8-15(22-23-15)9-7-12(24)20-10-5-4-6-11-13(10)21-14(25-11)16(17,18)19/h1,4-6H,3,7-9H2,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
RPKNQDLDXPFURX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
350.09906016

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13F3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
350.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=C3C(=CC=C2)OC(=N3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=C3C(=CC=C2)OC(=N3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.09906016

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
16  17  8
16  20  8
17  19  8
19  21  8
20  22  8
21  22  8
5  19  8
5  23  8
9  17  8
9  23  8

$$$$
