56337791
  -OEChem-05042416432D

 50 52  0     0  0  0  0  0  0999 V2000
    4.6783    2.5368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -3.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    2.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -4.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 50  1  0  0  0  0
  7 29  2  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 26  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 29  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56337791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyl3gKyz7IIFgisAyTyTACD+KBhKjhImDw27JgNJ6LksZuGOCrlwBXq6AeQ4BwOIAABCAAAQQBAAAIQAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]thio]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3,5-dimethoxy-phenyl)ethenyl]sulfanylethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]thio]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21NO5S2/c1-4-27-20-15(25-2)9-13(10-16(20)26-3)11-18(28-12-19(23)24)21-22-14-7-5-6-8-17(14)29-21/h5-11H,4,12H2,1-3H3,(H,23,24)/b18-11+

> <PUBCHEM_IUPAC_INCHIKEY>
PAXZYJABTXFKIU-WOJGMQOQSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
431.08611512

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21NO5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1OC)C=C(C2=NC3=CC=CC=C3S2)SCC(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1OC)/C=C(\C2=NC3=CC=CC=C3S2)/SCC(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.08611512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
1  18  8
10  11  8
10  12  8
11  13  8
12  14  8
18  19  8
18  20  8
19  21  8
20  23  8
21  24  8
23  24  8
8  17  8
8  19  8
9  13  8
9  14  8

$$$$