3243025
  -OEChem-05142423272D

 27 28  0     1  0  0  0  0  0999 V2000
    7.0322    0.6269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321   -0.2390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -1.2390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -2.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    2.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    2.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    2.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3243025

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHwAQAAAACAyBkBAyzoLABACIACXSWAKCCAAhIgAIiAFHbIgeJiLEsZ+nOCjk1BHc6AeQQAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-oxo-2-(trifluoromethyl)-4<I>H</I>-1,4-benzoxazin-2-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-oxidanylidene-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [3-keto-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8F3NO4/c1-6(16)18-10(11(12,13)14)9(17)15-7-4-2-3-5-8(7)19-10/h2-5H,1H3,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HMXHWXUBXOQENS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
275.04054222

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8F3NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
275.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1(C(=O)NC2=CC=CC=C2O1)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1(C(=O)NC2=CC=CC=C2O1)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
64.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.04054222

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  12  8
11  14  8
12  15  8
14  16  8
15  17  8
16  17  8
9  13  3

$$$$