52239274
  -OEChem-04262412162D

 42 44  0     1  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
   11.2619    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2990    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
    7.2619    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  1  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    0.9330    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
    6.7619   -0.4330    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
    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
    7.7619   -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
    9.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.2990    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
   10.7619   -2.1651    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
   12.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    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
    8.0719    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.7020    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
   11.0719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 24  3  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  6  0  0  0
  7 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  0  0  0  0
 14 22  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52239274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADQyB3gIyx7IIFAi8B6RyRACD+KBhKjhImD027NgNpqrksZuEMCpkwBHq6Y+QwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,2R)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-oxo-pent-4-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(E,2R)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-oxo-4-pentenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>,2<I>R</I>)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-oxopent-4-enenitrile

> <PUBCHEM_IUPAC_NAME>
(E,2R)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-oxopent-4-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,2R)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-oxidanylidene-pent-4-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,2R)-2-(1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-3-keto-pent-4-enenitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16N2O3S/c1-24-17-10-8-13(11-18(17)25-2)7-9-16(23)14(12-21)20-22-15-5-3-4-6-19(15)26-20/h3-11,14H,1-2H3/b9-7+/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RIAAEPXFKRUTOM-RCQQVGEISA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
364.08816355

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=CC(=O)C(C#N)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=C/C(=O)[C@@H](C#N)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.08816355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  8  8
1  9  8
10  14  8
12  17  8
12  19  8
13  21  8
14  22  8
17  18  8
18  20  8
19  23  8
20  23  8
21  22  8
5  10  8
5  8  8
7  24  6
9  10  8
9  13  8

$$$$