45906736
  -OEChem-04232422172D

 43 45  0     0  0  0  0  0  0999 V2000
    4.6783    1.5062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    2.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3819   -1.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  2  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  6 40  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  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 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  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
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45906736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAyh3gYyx7LIFAisAyVyVAKD+KBhKjhImLx+7JgPJqLksZ+HOCrk0hH66AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-<I>N</I>-methylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O3S/c1-20-18(22)12-24-15-9-7-13(11-16(15)23-2)8-10-19-21-14-5-3-4-6-17(14)25-19/h3-11H,12H2,1-2H3,(H,20,22)/b10-8+

> <PUBCHEM_IUPAC_INCHIKEY>
KLGGWDYUTSFJJE-CSKARUKUSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
354.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

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

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

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
11  12  8
11  18  8
12  19  8
13  14  8
18  21  8
19  22  8
21  22  8
5  12  8
5  16  8
7  10  8
7  13  8
8  14  8
8  9  8
9  10  8

$$$$