51166987
  -OEChem-05112406312D

 47 49  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
    3.7619   -2.5981    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
    5.2619   -3.4641    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
    6.2619    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
    4.7619    0.8660    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
    6.7619    0.8660    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
    6.7619    2.5981    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
    5.2619    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   -1.7320    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
    4.7619   -2.5981    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
    4.7619   -4.3301    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
    4.9519    2.2690    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
    6.5719   -0.5369    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
    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
    4.2869   -3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -4.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -5.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -5.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -4.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4 22  2  0  0  0  0
  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  6 41  1  0  0  0  0
  7 27  3  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51166987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAzh3gYyx7LIFAi8ByVyVAKj+KBhKjhImLx+7JgPpqLksZ+HOCrk1hH66AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-ethyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-ethylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-<I>N</I>-ethylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-ethylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenoxy]-N-ethyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-ethyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3S/c1-3-23-20(25)13-27-17-9-8-14(11-18(17)26-2)10-15(12-22)21-24-16-6-4-5-7-19(16)28-21/h4-11H,3,13H2,1-2H3,(H,23,25)/b15-10-

> <PUBCHEM_IUPAC_INCHIKEY>
RGJMAOGBUXYWGR-GDNBJRDFSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
393.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)COC1=C(C=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
1  17  8
10  11  8
12  16  8
13  14  8
13  20  8
14  21  8
20  23  8
21  24  8
23  24  8
5  14  8
5  17  8
8  11  8
8  12  8
9  10  8
9  16  8

$$$$