70635291
  -OEChem-04252422242D

 25 25  0     1  0  0  0  0  0999 V2000
    5.7867    0.4081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9978   -1.1610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    0.0991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -1.8030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -1.1307    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0957   -0.5429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7867    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.2172    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4777   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -0.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -2.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -2.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -2.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    1.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    2.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    2.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  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 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70635291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYBAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHwQACAAADQDFwBSCCAMAAgiIAADWSAAAAABgABAAAAEIAAgAAAAgAQAAQAAAQAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-methyl-2-(trifluoromethyl)-2H-thiazol-5-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-methyl-2-(trifluoromethyl)-2H-thiazol-5-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-methyl-2-(trifluoromethyl)-2<I>H</I>-1,3-thiazol-5-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-methyl-2-(trifluoromethyl)-2H-1,3-thiazol-5-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-methyl-2-(trifluoromethyl)-2H-1,3-thiazol-5-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-methyl-2-(trifluoromethyl)-4-thiazolin-5-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10F3NO2S/c1-4(6(13)14)5-3-12(2)7(15-5)8(9,10)11/h3-4,7H,1-2H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
CIQKHTQHIDONSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
241.03843422

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10F3NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
241.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CN(C(S1)C(F)(F)F)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CN(C(S1)C(F)(F)F)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
65.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.03843422

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  3
8  12  3

$$$$