62931417
  -OEChem-04182423072D

 35 36  0     0  0  0  0  0  0999 V2000
    6.4103   -0.4387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.2320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4939   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4939   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1139   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62931417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHwQACAAADgiB3hAyybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAeYkQIPEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14F3NO2S/c1-13(2,7-12(19)20)6-11-18-9-5-8(14(15,16)17)3-4-10(9)21-11/h3-5H,6-7H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
TUHYCPWAGWGXBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
317.06973435

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14F3NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
317.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CC1=NC2=C(S1)C=CC(=C2)C(F)(F)F)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CC1=NC2=C(S1)C=CC(=C2)C(F)(F)F)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.06973435

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  13  8
1  16  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
7  13  8
7  15  8

$$$$