60791238
  -OEChem-05062402392D

 27 29  0     1  0  0  0  0  0999 V2000
    6.4103   -1.4208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.4821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.6160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8600   -0.1160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8600   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335   -0.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4588   -0.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6479   -1.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -1.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  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 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60791238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYBAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAFgB8AAAHwQACAAADQiB3hAwybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAe8kQIOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H8F3NO2S/c13-12(14,15)5-1-2-9-8(3-5)16-10(19-9)6-4-7(6)11(17)18/h1-3,6-7H,4H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
NEOOOOJKFPOKIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
287.02278416

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8F3NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
287.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C1C(=O)O)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C1C(=O)O)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.02278416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1  11  8
1  14  8
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
7  11  8
7  13  8
8  11  3
9  12  3

$$$$