51191620
  -OEChem-05082423482D

 47 49  0     0  0  0  0  0  0999 V2000
    6.5468    3.2252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    3.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2059    3.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    2.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    3.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935    1.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659    1.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9592    4.3346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2770    1.3747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5703    4.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2293    2.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  5 21  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51191620

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyF3gKz15LIFAisAyVydACC+KllKjkJiBU2bMiMJzrk/ZuEMShv1R/I6aeY+A+OAAAACgAAAAAAAAAUAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-ethyl]thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-2-thiazolyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-[(3,5-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-(3,5-dimethoxyanilino)-2-keto-ethyl]thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O4S/c1-26-16-8-14(9-17(11-16)27-2)21-18(24)10-15-12-28-20(22-15)23-19(25)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,21,24)(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
OYUGKAYPEOXREE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
397.10962727

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)NC(=O)CC2=CSC(=N2)NC(=O)C3=CC=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)NC(=O)CC2=CSC(=N2)NC(=O)C3=CC=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.10962727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  18  8
1  19  8
10  13  8
10  14  8
11  19  8
13  16  8
14  15  8
15  17  8
16  17  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  11  8
7  18  8

$$$$