67562277
  -OEChem-05092421342D

 35 37  0     0  0  0  0  0  0999 V2000
    7.2764    1.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5500   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5500    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9800   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67562277

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAikAyRiRACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AewwAAOAEAABAAAAQAAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-ethoxy-2-[(E)-styryl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
6-ethoxy-2-[(E)-2-phenylethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-ethoxy-2-[(<I>E</I>)-2-phenylethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
6-ethoxy-2-[(E)-2-phenylethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-ethoxy-2-[(E)-2-phenylethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-ethoxy-2-[(E)-styryl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15NOS/c1-2-19-14-9-10-15-16(12-14)20-17(18-15)11-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3/b11-8+

> <PUBCHEM_IUPAC_INCHIKEY>
VZSXXBJTMVCSHO-DHZHZOJOSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
281.08743528

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
281.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC2=C(C=C1)N=C(S2)C=CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC2=C(C=C1)N=C(S2)/C=C/C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.08743528

> <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>
1

> <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  4  8
1  9  8
12  15  8
12  16  8
15  18  8
16  19  8
18  20  8
19  20  8
3  5  8
3  9  8
4  5  8
4  6  8
5  8  8
6  7  8
7  10  8
8  10  8

$$$$