60475535
  -OEChem-04252400432D

 46 48  0     0  0  0  0  0  0999 V2000
    5.8412    0.8390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    5.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -5.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -0.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    0.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -5.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    2.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -5.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -6.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    1.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    3.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    3.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    4.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -2.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -2.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    2.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -4.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -4.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -1.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -5.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    5.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    6.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    7.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    7.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    6.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801   -6.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -7.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201   -6.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  2  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  5 37  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60475535

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyl3gKz15LIFAisAyVydACC+KllKjkJiDU2bNiMJrLkvZuGOSjs1RPI6aeY2YOeKAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-acetamido-N-[4-(4-ethoxyphenyl)thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-acetamido-N-[4-(4-ethoxyphenyl)-2-thiazolyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-acetamido-<I>N</I>-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-acetamido-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-acetamido-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-acetamido-N-(4-p-phenetylthiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O3S/c1-3-26-17-10-6-14(7-11-17)18-12-27-20(22-18)23-19(25)15-4-8-16(9-5-15)21-13(2)24/h4-12H,3H2,1-2H3,(H,21,24)(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
CNOZGSSUPPNQQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
381.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.11471265

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  21  8
10  18  8
10  19  8
11  15  8
12  16  8
13  15  8
13  16  8
17  22  8
17  23  8
18  22  8
19  23  8
6  14  8
6  9  8
8  11  8
8  12  8
9  21  8

$$$$