28134380
  -OEChem-05142407122D

 54 57  0     0  0  0  0  0  0999 V2000
    4.6783    0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.0311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.1651    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
    3.7320    0.0670    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
    9.7619   -1.2990    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
    6.7619   -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
    8.2619   -2.1651    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
    9.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.0311    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
    2.8660   -1.4330    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
   13.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.0311    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
    2.0000   -0.9330    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
   15.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -3.5680    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
    2.8660   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -3.5680    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
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -3.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3819   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -2.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 32  1  0  0  0  0
  4 34  1  0  0  0  0
  5 32  2  0  0  0  0
  6 33  1  0  0  0  0
  7 33  2  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  2  0  0  0  0
 14 25  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 28  2  0  0  0  0
 23 43  1  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
28134380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyl3gKyz7IIFAisAyTyTACD+KBlKjhImD02bNgMJrLktZuGOSjkwBHo6YeYyDCOYAAAAAAAAQDAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-(4-carbomethoxybenzyl)oxyphenyl]vinyl]thio]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21NO5S2/c1-31-26(30)19-10-6-18(7-11-19)15-32-20-12-8-17(9-13-20)14-23(33-16-24(28)29)25-27-21-4-2-3-5-22(21)34-25/h2-14H,15-16H2,1H3,(H,28,29)/p-1/b23-14-

> <PUBCHEM_IUPAC_INCHIKEY>
FZDIPWIUJTYFMN-UCQKPKSFSA-M

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
490.07829009

> <PUBCHEM_MOLECULAR_FORMULA>
C26H20NO5S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
490.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C(C3=NC4=CC=CC=C4S3)SCC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C(/C3=NC4=CC=CC=C4S3)\SCC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.07829009

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
1  12  8
1  13  8
10  22  8
10  23  8
13  14  8
13  24  8
14  25  8
15  20  8
15  21  8
18  20  8
19  21  8
22  27  8
23  28  8
24  29  8
25  30  8
26  27  8
26  28  8
29  30  8
8  12  8
8  14  8
9  18  8
9  19  8

$$$$