42555439
  -OEChem-04262419282D

 36 38  0     0  0  0  0  0  0999 V2000
    4.6783    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -2.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  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 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42555439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyB3gIyx7IIFAikAyRiRACD+KBhKjhImDw27JgNJqLksZuEMCpkwBHq6AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>Z</I>)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(Z)-2-(3,4-dimethoxyphenyl)vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15NO2S/c1-19-14-9-7-12(11-15(14)20-2)8-10-17-18-13-5-3-4-6-16(13)21-17/h3-11H,1-2H3/b10-8-

> <PUBCHEM_IUPAC_INCHIKEY>
CQLOJCHQXFGESP-NTMALXAHSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
297.08234989

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
297.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=CC2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=C\C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.08234989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  6  8
1  8  8
10  12  8
12  15  8
13  15  8
16  18  8
17  19  8
18  19  8
4  7  8
4  8  8
5  13  8
5  9  8
6  16  8
6  7  8
7  17  8
9  10  8

$$$$