5601
  -OEChem-04242416212D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8090    0.7129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -2.2518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -1.0657    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -1.4815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMYBAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGwQAAAAACASE0BCwAYAAAAiMAKBSAAADAIAkCBBIiBkAAMgIIDKoFRCAAQAggAAoiYcIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

> <PUBCHEM_IUPAC_NAME>
4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4,4-tris(fluoranyl)-1-thiophen-2-yl-butane-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
TXBBUSUXYMIVOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
221.99623506

> <PUBCHEM_MOLECULAR_FORMULA>
C8H5F3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
222.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
62.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.99623506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1  14  8
1  9  8
11  13  8
13  14  8
9  11  8

$$$$