60572629
  -OEChem-05072406472D

 54 57  0     0  0  0  0  0  0999 V2000
    3.2320   -0.8392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    4.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    6.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    3.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    3.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    7.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373    7.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    4.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770    5.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    2.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    1.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    3.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998    2.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606    6.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    7.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017    8.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    8.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -7.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -7.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 22  2  0  0  0  0
  4 32  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  2  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  7 48  1  0  0  0  0
  8 33  3  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  2  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 28  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  2  0  0  0  0
 26 33  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 34  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60572629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgQQAAAADAyl3gKz15LIFAi8ByVydACi+KllKjkJiDU2bNiMprLkvZuGOSjs1RPI6a+6yLCOiAABAAAQAAAQAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-3-[(2-cyanophenyl)methoxy]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-acetamidophenyl)-2-thiazolyl]-3-[(2-cyanophenyl)methoxy]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-[(2-cyanophenyl)methoxy]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-[(2-cyanophenyl)methoxy]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-[(2-cyanophenyl)methoxy]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-3-(2-cyanobenzyl)oxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H20N4O3S/c1-17(31)28-22-11-9-18(10-12-22)24-16-34-26(29-24)30-25(32)19-7-4-8-23(13-19)33-15-21-6-3-2-5-20(21)14-27/h2-13,16H,15H2,1H3,(H,28,31)(H,29,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
WHZCNEHIHCWUHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
468.12561169

> <PUBCHEM_MOLECULAR_FORMULA>
C26H20N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
468.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC=C3)OCC4=CC=CC=C4C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC=C3)OCC4=CC=CC=C4C#N

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.12561169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  21  8
1  25  8
10  25  8
12  18  8
12  23  8
13  26  8
13  28  8
14  18  8
14  24  8
15  19  8
15  20  8
16  19  8
17  20  8
23  27  8
24  27  8
26  29  8
28  30  8
29  31  8
30  31  8
6  10  8
6  21  8
9  16  8
9  17  8

$$$$