45157897
  -OEChem-05112414522D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6783    3.4028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    4.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -4.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 25  3  0  0  0  0
  6 26  3  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 25  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45157897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-propenenitrile

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

> <PUBCHEM_IUPAC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15N3O2S/c1-2-24-18-12-14(7-8-17(18)25-10-9-21)11-15(13-22)20-23-16-5-3-4-6-19(16)26-20/h3-8,11-12H,2,10H2,1H3/b15-11-

> <PUBCHEM_IUPAC_INCHIKEY>
XFWCORCKMFBCHO-PTNGSMBKSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
361.08849790

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

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

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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.08849790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
1  14  8
10  17  8
11  12  8
11  18  8
12  19  8
15  17  8
18  21  8
19  22  8
21  22  8
4  12  8
4  14  8
7  15  8
7  9  8
8  10  8
8  9  8

$$$$