40625943
  -OEChem-05082405382D

 44 46  0     0  0  0  0  0  0999 V2000
    4.6783    1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1651    0.0000 O   0  0  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
    6.7619    3.0311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   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
    7.7619   -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
    8.2619   -1.2990    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
    3.7320    0.9330    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
    9.2619   -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
    9.7619   -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
    2.8660    1.4330    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
    2.0000    0.9330    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
    6.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.1651    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
   11.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.6976    0.0000 H   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
   10.3819   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9699    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
    2.8660   -1.1870    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
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -1.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -1.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40625943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTACD+KBhKjhImD027JgNJrLksZuGOCrkwBHq6Ae0wDAOAAABAAAIQQAAAAIAABCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-2-methoxy-phenyl)but-3-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-2-methoxyphenyl)-3-butenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-2-methoxyphenyl)but-3-enoate

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-2-methoxyphenyl)but-3-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-2-methoxy-phenyl)but-3-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-2-methoxy-phenyl)but-3-enoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19NO4S/c1-3-25-16-9-6-7-13(19(16)24-2)11-14(12-18(22)23)20-21-15-8-4-5-10-17(15)26-20/h4-11H,3,12H2,1-2H3,(H,22,23)/p-1/b14-11+

> <PUBCHEM_IUPAC_INCHIKEY>
NXYRFMSXUVCHDS-SDNWHVSQSA-M

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
368.09565423

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18NO4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC(=C1OC)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC(=C1OC)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
99.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.09565423

> <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  13  8
11  15  8
13  14  8
13  19  8
14  20  8
15  17  8
16  18  8
17  18  8
19  21  8
20  22  8
21  22  8
6  10  8
6  14  8
8  11  8
8  16  8

$$$$