28134378
  -OEChem-04252422542D

 52 55  0     0  0  0  0  0  0999 V2000
    4.6783    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2990    0.0000 O   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
    6.2619    4.7631    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7619    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4943    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
    9.2619   -0.4330    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
    6.2619    1.2990    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
    9.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    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
    9.2619   -2.1651    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
    9.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.8971    0.0000 C   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   -0.1039    0.0000 H   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
    8.7869   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -2.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    2.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 32  2  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 32  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
28134378

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyl3gKyz7IIFAisAyTyTACD+KBhKjhImDw27JgNJqLksZuGOCrkwBHq6AeQwDAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-benzyloxy-4-methoxy-phenyl)vinyl]sulfanylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]thio]acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>Z</I>)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]sulfanylacetate

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]sulfanylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxy-3-phenylmethoxy-phenyl)ethenyl]sulfanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-benzoxy-4-methoxy-phenyl)vinyl]thio]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21NO4S2/c1-29-20-12-11-18(13-21(20)30-15-17-7-3-2-4-8-17)14-23(31-16-24(27)28)25-26-19-9-5-6-10-22(19)32-25/h2-14H,15-16H2,1H3,(H,27,28)/p-1/b23-14-

> <PUBCHEM_IUPAC_INCHIKEY>
RINVARXYLQDQEL-UCQKPKSFSA-M

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
462.08337547

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20NO4S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
462.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=C(C2=NC3=CC=CC=C3S2)SCC(=O)[O-])OCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=C(/C2=NC3=CC=CC=C3S2)\SCC(=O)[O-])OCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.08337547

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  14  8
1  15  8
13  19  8
15  16  8
15  21  8
16  22  8
17  19  8
20  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  26  8
27  30  8
28  30  8
7  14  8
7  16  8
8  10  8
8  17  8
9  10  8
9  13  8

$$$$