34308847
  -OEChem-05132409392D

 55 58  0     0  0  0  0  0  0999 V2000
    4.6783   -0.4943    0.0000 S   0  0  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
    9.7619   -3.8971    0.0000 O   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
    7.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1038    0.0000 N   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
    5.2619   -1.2990    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
    6.7619   -2.1651    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
    6.2619    0.4330    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
    3.7320   -1.7990    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
    8.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.0311    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
    5.2619    0.4330    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
    2.8660   -2.2990    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
    9.7619   -2.1651    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
    4.7619    1.2990    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
    2.0000   -1.7990    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   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.7621    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
    4.9519   -0.1039    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
    2.8660   -2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -2.1651    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
    4.1419    1.2990    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
    1.4631   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368    3.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368    4.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -5.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -4.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -4.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    5.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249    4.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 17  1  0  0  0  0
 16 22  2  0  0  0  0
 16 34  1  0  0  0  0
 17 23  2  0  0  0  0
 18 25  1  0  0  0  0
 18 35  1  0  0  0  0
 19 26  2  0  0  0  0
 19 36  1  0  0  0  0
 20 27  1  0  0  0  0
 20 37  1  0  0  0  0
 21 28  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 32  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34308847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAisA6RyRACD+KBlKjhImD027NgNJrrktZuGOSrkwBHq6YeYzLDOIAABAAAIQQBAAAIAABCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-ethoxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(2,3-dimethoxyphenyl)-1-p-phenetyl-prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23NO4S/c1-4-31-19-14-12-17(13-15-19)24(28)20(26-27-21-9-5-6-11-23(21)32-26)16-18-8-7-10-22(29-2)25(18)30-3/h5-16H,4H2,1-3H3/b20-16+

> <PUBCHEM_IUPAC_INCHIKEY>
WRYNQFBHUANZOU-CAPFRKAQSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
445.13477939

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C(=O)C(=CC2=C(C(=CC=C2)OC)OC)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C(=O)/C(=C\C2=C(C(=CC=C2)OC)OC)/C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.13477939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  13  8
1  8  8
12  18  8
12  19  8
13  14  8
13  20  8
14  21  8
15  17  8
16  22  8
17  23  8
18  25  8
19  26  8
20  27  8
21  28  8
22  23  8
24  25  8
24  26  8
27  28  8
6  14  8
6  8  8
9  15  8
9  16  8

$$$$