60397903
  -OEChem-05102418352D

 49 52  0     0  0  0  0  0  0999 V2000
    4.6783    4.2018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    3.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2249   -4.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -4.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -4.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -3.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
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  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
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 14 24  1  0  0  0  0
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 22 28  1  0  0  0  0
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 25 41  1  0  0  0  0
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 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60397903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQAAAADAyh3gIyx7LIFAisAyVyVAKD+KBhKjhImDx27JgPJqLk8Z+HOCrk1BH66AeQwBAOIAABAAACQQBAAAIAAASCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(2-methoxy-4-methyl-phenoxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(2-methoxy-4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(2-methoxy-4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(2-methoxy-4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(2-methoxy-4-methyl-phenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-(2-methoxy-4-methyl-phenoxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O3S/c1-15-11-12-19(20(13-15)27-2)28-14-22(26)24-17-8-4-3-7-16(17)23-25-18-9-5-6-10-21(18)29-23/h3-13H,14H2,1-2H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FMSSDBINXAWIPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
404.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4S3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4S3)OC

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.11946368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  10  8
1  9  8
10  11  8
10  19  8
11  20  8
12  16  8
13  18  8
14  21  8
14  24  8
16  18  8
19  26  8
20  27  8
21  23  8
22  23  8
22  25  8
24  25  8
26  27  8
6  11  8
6  9  8
7  12  8
7  8  8
8  13  8

$$$$