51923846
  -OEChem-04252409312D

 39 41  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
    4.7619   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    3.0311    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
    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
    5.2619    1.2990    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
    6.2619   -0.4330    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
    5.2619   -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
    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
    4.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1651    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
    7.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -1.2990    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
    6.5719   -2.7020    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
    7.6542    1.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -3.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51923846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyF3gKyz7IIFgisAyTyTACD+KBhKjhImDw27JgNJqLmsZuEcCtkwBHr+AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]thio]acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]sulfanylacetate

> <PUBCHEM_IUPAC_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]sulfanylacetate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15NO4S2/c1-23-14-7-6-11(8-13(14)20)9-16(24-10-17(21)22)18-19-12-4-2-3-5-15(12)25-18/h2-9,20H,10H2,1H3,(H,21,22)/p-1/b16-9+

> <PUBCHEM_IUPAC_INCHIKEY>
JBULWNKDNXYVAH-CXUHLZMHSA-M

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
372.03642527

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14NO4S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

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

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

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.03642527

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  8  8
12  14  8
12  15  8
14  18  8
15  20  8
16  21  8
17  22  8
18  19  8
19  20  8
21  22  8
7  10  8
7  9  8
8  16  8
8  9  8
9  17  8

$$$$