3155218
  -OEChem-04262416122D

 51 54  0     0  0  0  0  0  0999 V2000
    4.6783    1.6708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8660    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
    5.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8660    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
   11.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -0.8660    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
   10.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  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 29  1  0  0  0  0
  4 24  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 43  1  0  0  0  0
  7 28  3  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  3  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 28  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 44  1  0  0  0  0
 27 31  2  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3155218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
715

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQAAAADAyh3gIyx7LIFAi8ByVyVAKj+KBhKjhImDx27JgPpqLksZ+HOCrk1BH66AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H19N3O3S/c1-30-22-14-17(13-18(15-26)25-28-20-9-5-6-10-23(20)32-25)11-12-21(22)31-16-24(29)27-19-7-3-2-4-8-19/h2-14H,16H2,1H3,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
HMCUXHFBMUPXTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
441.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C25H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  16  8
10  11  8
12  13  8
12  20  8
13  21  8
14  17  8
15  18  1
20  22  8
21  23  8
22  23  8
25  26  8
25  27  8
26  30  8
27  31  8
30  32  8
31  32  8
5  13  8
5  16  8
8  11  8
8  14  8
9  10  8
9  17  8

$$$$