748185
  -OEChem-05221302472D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6783   -2.9028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869    2.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869    1.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    2.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 17  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
748185

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGgQAAAAADASg2AIyB4AABAiIAqBSAAACCAAkKBAIiBkGiMgNJjKkNRqCOSKkwBEqqYeIyJCOIAABAAAEQABAAAIAAAiAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-2-[(3,4-diethoxyphenyl)methylene]benzothiophen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-2-[(3,4-diethoxyphenyl)methylidene]-1-benzothiophen-3-one

> <PUBCHEM_IUPAC_NAME>
(2E)-2-[(3,4-diethoxyphenyl)methylidene]-1-benzothiophen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-2-[(3,4-diethoxyphenyl)methylidene]-1-benzothiophen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-2-(3,4-diethoxybenzylidene)benzothiophen-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18O3S/c1-3-21-15-10-9-13(11-16(15)22-4-2)12-18-19(20)14-7-5-6-8-17(14)23-18/h5-12H,3-4H2,1-2H3/b18-12+

> <PUBCHEM_IUPAC_INCHIKEY>
UZXLYACFNOHFDY-LDADJPATSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
326.097665

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
326.40942

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1)C=C2C(=O)C3=CC=CC=C3S2)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1)/C=C/2\C(=O)C3=CC=CC=C3S2)OCC

> <PUBCHEM_CACTVS_TPSA>
60.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.097665

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  12  8
11  13  8
13  15  8
14  15  8
16  18  8
17  19  8
18  19  8
5  16  8
5  8  8
7  12  8
7  14  8
8  17  8

$$$$