66702902
  -OEChem-05072405232D

 32 34  0     0  0  0  0  0  0999 V2000
    9.8744    0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66702902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIwx7IIFAi0ByRiRACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AewwKAOAEAABAAAAQAAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2-phenylethoxy)-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2-phenylethoxy)-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2-phenylethoxy)-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-(2-phenylethoxy)-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(2-phenylethoxy)-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-phenethoxy-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N2OS/c17-11-16-18-14-7-6-13(10-15(14)20-16)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
AGXPPHIRGQTVIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
280.06703418

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
280.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCOC2=CC3=C(C=C2)N=C(S3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCOC2=CC3=C(C=C2)N=C(S3)C#N

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.06703418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  19  8
1  9  8
10  15  8
12  15  8
13  16  8
14  17  8
16  18  8
17  18  8
3  10  8
3  19  8
7  13  8
7  14  8
8  11  8
8  12  8
9  10  8
9  11  8

$$$$