62932781
  -OEChem-05072418142D

 32 33  0     1  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
   10.9939   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -2.2320    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  3  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
    9.4939   -0.5000    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
    7.9939   -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
    9.9939   -1.3660    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
    4.5981   -0.6340    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
    8.8039   -1.0369    0.0000 H   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
   10.0765   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6839   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309   -1.6760    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
   11.3039   -1.9030    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 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  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 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62932781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHwQACAAADQiB3hAyybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAeYkQIOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12F3NO2S/c1-7(5-12(18)19)4-11-17-9-6-8(13(14,15)16)2-3-10(9)20-11/h2-3,6-7H,4-5H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
KDXATFGQQPIRAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
303.05408429

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12F3NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
303.30

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

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

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.05408429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  18  8
15  17  8
17  19  8
18  19  8
7  11  8
7  13  8
8  12  3

$$$$