52683192
  -OEChem-05191319562D

 39 41  0     0  0  0  0  0  0999 V2000
    4.6783    0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
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 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
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 17 21  1  0  0  0  0
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 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
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 20 35  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
52683192

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAikAyRiRACD+KBhKjhImDw2bJgNJqLksZuGOCjkwBHq6AeQwBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-2-[3-(2-methoxyethoxy)phenyl]vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-[3-(2-methoxyethoxy)phenyl]ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[(E)-2-[3-(2-methoxyethoxy)phenyl]ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-2-[3-(2-methoxyethoxy)phenyl]ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-[3-(2-methoxyethoxy)phenyl]vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO2S/c1-20-11-12-21-15-6-4-5-14(13-15)9-10-18-19-16-7-2-3-8-17(16)22-18/h2-10,13H,11-12H2,1H3/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
QSRNIFYUKZKGIK-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
311.098

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
311.39808

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=CC=CC(=C1)C=CC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=CC=CC(=C1)/C=C/C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.098

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  10  8
1  6  8
12  18  8
15  18  8
16  20  8
17  21  8
20  21  8
4  10  8
4  7  8
5  12  8
5  9  8
6  16  8
6  7  8
7  17  8
8  15  8
8  9  8

$$$$