52356349
  -OEChem-04252413122D

 40 42  0     0  0  0  0  0  0999 V2000
    5.9164    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 23  3  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
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 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
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 18 22  1  0  0  0  0
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 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
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 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52356349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAi0ByRiRACj+KBhKjhImDw2bJgNpqLksZuGOCjkwBHq6AeQwBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(2-methoxyethoxy)phenyl]acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2O2S/c1-22-9-10-23-16-6-4-5-14(12-16)11-15(13-20)19-21-17-7-2-3-8-18(17)24-19/h2-8,11-12H,9-10H2,1H3/b15-11-

> <PUBCHEM_IUPAC_INCHIKEY>
HDDNTATXSHUGKB-PTNGSMBKSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
336.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=CC=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2

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

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  7  8
1  9  8
10  11  8
10  16  8
14  19  8
16  19  8
17  21  8
18  22  8
21  22  8
4  8  8
4  9  8
6  11  8
6  14  8
7  17  8
7  8  8
8  18  8

$$$$