5945867
  -OEChem-05132414152D

 51 54  0     0  0  0  0  0  0999 V2000
   13.7619   -0.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    3.0311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6 24  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 43  1  0  0  0  0
  9 33  3  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 46  1  0  0  0  0
 31 32  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 34 49  1  0  0  0  0
 34 50  1  0  0  0  0
 34 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5945867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
781

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABGAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6h3iIyx7LIFAi8ByVyVAKj+KBhLzhImDx27pgPpqLls5/HOCrk1BH66AeQwBAOIAABAACAQRBAAAIAAQCCIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-(2,6-dichlorophenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2,6-dichlorophenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-<I>N</I>-(2,6-dichlorophenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2,6-dichlorophenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenoxy]-N-[2,6-bis(chloranyl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-(2,6-dichlorophenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H17Cl2N3O3S/c1-32-21-12-15(11-16(13-28)25-29-19-7-2-3-8-22(19)34-25)9-10-20(21)33-14-23(31)30-24-17(26)5-4-6-18(24)27/h2-12H,14H2,1H3,(H,30,31)/b16-11+

> <PUBCHEM_IUPAC_INCHIKEY>
YXSRGKAZDPKNFM-LFIBNONCSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
509.0367680

> <PUBCHEM_MOLECULAR_FORMULA>
C25H17Cl2N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
510.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=C(C=CC=C4Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=C(C=CC=C4Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.0367680

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10  13  8
10  14  8
11  12  8
11  18  8
12  13  8
14  18  8
15  16  8
15  22  8
16  23  8
22  26  8
23  27  8
25  28  8
25  29  8
26  27  8
28  30  8
29  31  8
3  15  8
3  19  8
30  32  8
31  32  8
7  16  8
7  19  8

$$$$