24415312
  -OEChem-05132406272D

 51 54  0     0  0  0  0  0  0999 V2000
   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
    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
   13.7619    1.2990    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
   14.2619    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
   15.2619    0.4330    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
   15.7619    1.2990    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
    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
   12.4519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519   -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
   15.5719   -0.1039    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
   16.3819    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 23  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  2  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  7 44  1  0  0  0  0
  8 31  3  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 33  1  0  0  0  0
 29 46  1  0  0  0  0
 30 33  2  0  0  0  0
 30 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24415312

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
756

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6h3iIyx7LIFAi8ByVyVAKj+KBhLzhImDx27pgPpqLls5/HOCrk1BH66AeQwBAOIAABAAAAQRBAAAIAAACCIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18ClN3O3S/c1-31-22-13-16(12-17(14-27)25-29-20-8-4-5-9-23(20)33-25)10-11-21(22)32-15-24(30)28-19-7-3-2-6-18(19)26/h2-13H,15H2,1H3,(H,28,30)/b17-12+

> <PUBCHEM_IUPAC_INCHIKEY>
OPGXANVADFMWHG-SFQUDFHCSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
475.0757403

> <PUBCHEM_MOLECULAR_FORMULA>
C25H18ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
475.9

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.0757403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  11  8
10  17  8
11  12  8
13  17  8
14  15  8
14  21  8
15  22  8
2  14  8
2  18  8
21  24  8
22  25  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  33  8
30  33  8
6  15  8
6  18  8
9  12  8
9  13  8

$$$$