68279200
  -OEChem-05082413552D

 41 44  0     0  0  0  0  0  0999 V2000
    6.4103    0.4273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.0981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139    1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3739   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139   -2.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -3.6350    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 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68279200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6IYBAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwQAAAAADAyh3hIwx7IIFAikAyRiRACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AewwDAOEAABQAAAAQAgAAKAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-benzyloxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-benzoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14F3NOS/c22-21(23,24)16-9-10-19-18(12-16)25-20(27-19)15-7-4-8-17(11-15)26-13-14-5-2-1-3-6-14/h1-12H,13H2

> <PUBCHEM_IUPAC_INCHIKEY>
DCPGHNQFHPJQPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
385.07481973

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14F3NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=NC4=C(S3)C=CC(=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=NC4=C(S3)C=CC(=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.07481973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  8  8
1  9  8
10  14  8
10  17  8
11  12  8
11  16  8
13  16  8
14  15  8
15  19  8
17  21  8
19  21  8
20  23  8
20  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  7  8
6  9  8
7  12  8
7  8  8
8  13  8

$$$$