2407803
  -OEChem-05201304382D

 47 49  0     0  0  0  0  0  0999 V2000
    4.6551    1.5526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    3.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    3.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    2.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    4.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808    5.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919    5.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  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 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2407803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyB3gIzl5LIFAisAyVydACC+KllKDkJmDUmzNiNJ7LkvRuEMSptwRdKqae6/J7OIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,5-trimethoxy-N-(5-methyl-4-phenyl-thiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trimethoxy-N-(5-methyl-4-phenyl-2-thiazolyl)benzamide

> <PUBCHEM_IUPAC_NAME>
3,4,5-trimethoxy-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,5-trimethoxy-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trimethoxy-N-(5-methyl-4-phenyl-thiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O4S/c1-12-17(13-8-6-5-7-9-13)21-20(27-12)22-19(23)14-10-15(24-2)18(26-4)16(11-14)25-3/h5-11H,1-4H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WDECQOSDCKAWOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
384.114378

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.4488

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(S1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(S1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.114378

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  12  8
11  20  8
11  21  8
13  14  8
13  15  8
14  16  8
15  17  8
20  22  8
21  23  8
22  24  8
23  24  8
7  12  8
7  8  8
8  10  8
9  16  8
9  17  8

$$$$