57033135
  -OEChem-05122416482D

 23 24  0     0  0  0  0  0  0999 V2000
    2.3660    0.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    0.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -2.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.1499    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 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57033135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMYAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAGwAAAAAADASggBIAAAAABACIAqBSAAAACAAgIAAICAEAAEgIABIAAAAAAAAAgAAIgYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2,2,2-trifluoroethyl)isochromen-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,2,2-trifluoroethyl)-2-benzopyran-8-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2,2,2-trifluoroethyl)isochromen-8-one

> <PUBCHEM_IUPAC_NAME>
5-(2,2,2-trifluoroethyl)isochromen-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2,2,2-tris(fluoranyl)ethyl]isochromen-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2,2,2-trifluoroethyl)isochromen-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H7F3O2/c12-11(13,14)5-7-1-2-10(15)9-6-16-4-3-8(7)9/h1-4,6H,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
LGYVHUKYTUJMRU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
228.03981395

> <PUBCHEM_MOLECULAR_FORMULA>
C11H7F3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)C2=COC=CC2=C1CC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)C2=COC=CC2=C1CC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.03981395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  14  8
11  14  8
12  16  8
4  15  8
4  16  8
6  10  8
6  7  8
7  12  8
9  11  8
9  15  8

$$$$