3561196
  -OEChem-05201316292D

 37 39  0     0  0  0  0  0  0999 V2000
    4.7026    1.5230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -0.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    2.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    4.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531    5.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -5.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 13  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  3  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3561196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQAAAAADASB2AIyBoIABAioAiFyFACCGAAgIBAIiAAmCNgMJqKkMRqAMCAkwBEoqYeAwGAOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(4-methoxy-3-methyl-phenyl)methylene]-2-phenyl-thiazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(4-methoxy-3-methylphenyl)methylidene]-2-phenyl-4-thiazolone

> <PUBCHEM_IUPAC_NAME>
5-[(4-methoxy-3-methylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(4-methoxy-3-methyl-phenyl)methylidene]-2-phenyl-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-methoxy-3-methyl-benzylidene)-2-phenyl-2-thiazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15NO2S/c1-12-10-13(8-9-15(12)21-2)11-16-17(20)19-18(22-16)14-6-4-3-5-7-14/h3-11H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YNUVILXKGWBEQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
309.08235

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
309.3822

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)C3=CC=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)C3=CC=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
64

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.08235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  10  8
5  7  8
6  7  8
6  8  8
8  12  8
9  11  1

$$$$