66702981
  -OEChem-04172420072D

 32 34  0     0  0  0  0  0  0999 V2000
   10.7404   -0.3783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -1.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3241   -1.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  3  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66702981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQAAAAADAyh3hIwx7IIFAi0ByRiRACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AewwDAOQEAABAAAAQCAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[4-(trifluoromethyl)benzyl]oxy-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H9F3N2OS/c17-16(18,19)11-3-1-10(2-4-11)9-22-12-5-6-13-14(7-12)23-15(8-20)21-13/h1-7H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
RSROHHNHKPIGBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.2

> <PUBCHEM_EXACT_MASS>
334.03876857

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9F3N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
334.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1COC2=CC3=C(C=C2)N=C(S3)C#N)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1COC2=CC3=C(C=C2)N=C(S3)C#N)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.03876857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  11  8
1  22  8
10  16  8
10  19  8
11  15  8
11  16  8
12  17  8
12  18  8
13  17  8
14  18  8
15  20  8
19  20  8
6  15  8
6  22  8
8  13  8
8  14  8

$$$$