50884546
  -OEChem-05142401372D

 53 56  0     0  0  0  0  0  0999 V2000
    4.6783    4.2688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -4.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -2.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -5.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -4.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -5.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  2  0  0  0  0
  4 21  1  0  0  0  0
  5 31  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
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 17 23  2  0  0  0  0
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 18 19  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 30  1  0  0  0  0
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 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
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 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50884546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwLAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-phenethoxy-phenyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22N2O2S/c1-2-29-24-17-20(12-13-23(24)30-15-14-19-8-4-3-5-9-19)16-21(18-27)26-28-22-10-6-7-11-25(22)31-26/h3-13,16-17H,2,14-15H2,1H3/b21-16-

> <PUBCHEM_IUPAC_INCHIKEY>
WJVZYOHZPQOMFE-PGMHBOJBSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
426.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C26H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OCCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.14019912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  19  8
1  20  8
10  12  8
11  12  8
11  14  8
13  14  8
16  22  8
17  23  8
20  21  8
20  26  8
21  27  8
22  25  8
23  25  8
26  28  8
27  29  8
28  29  8
4  19  8
4  21  8
8  10  8
8  13  8
9  16  8
9  17  8

$$$$