51958066
  -OEChem-05132417432D

 44 46  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
    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
   11.2619   -2.1651    0.0000 C   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
    9.7619   -1.2990    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
    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
    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
   12.2619   -2.1651    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
    2.8660    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
    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
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419   -2.1651    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
   12.2619   -2.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -3.3411    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
    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
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 22  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51958066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADByl3gKyz7IIFAisAyTyTACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AeQwAAOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-propan-2-yloxyphenyl)ethenyl]sulfanylethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19NO3S2/c1-13(2)24-15-9-7-14(8-10-15)11-18(25-12-19(22)23)20-21-16-5-3-4-6-17(16)26-20/h3-11,13H,12H2,1-2H3,(H,22,23)/p-1/b18-11-

> <PUBCHEM_IUPAC_INCHIKEY>
KOJZMPDOKDXNMW-WQRHYEAKSA-M

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
384.07281078

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18NO3S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=CC=C(C=C1)C=C(C2=NC3=CC=CC=C3S2)SCC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=CC=C(C=C1)/C=C(/C2=NC3=CC=CC=C3S2)\SCC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.07281078

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  10  8
1  12  8
12  13  8
12  21  8
13  22  8
15  17  8
16  18  8
21  23  8
22  24  8
23  24  8
6  10  8
6  13  8
8  15  8
8  16  8
9  17  8
9  18  8

$$$$