55748347
  -OEChem-05112419252D

 55 57  0     1  0  0  0  0  0999 V2000
    4.6783    3.7688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    2.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    3.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -3.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -3.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -2.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7249   -4.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719   -4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -3.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
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  2 22  1  0  0  0  0
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  3 28  1  0  0  0  0
  4 13  2  0  0  0  0
  5 27  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
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 20 23  2  0  0  0  0
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 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 48  1  0  0  0  0
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 29 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55748347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADCzh3gYyx7LIFAisAyVyVACD+KBhKjhImL0+7JgNJrLksZuGOCrk1hHq6Ae00LMOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]propanamide

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

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O4S/c1-15(16-8-9-18(19(14-16)27-3)28-13-12-26-2)23-21(25)10-11-22-24-17-6-4-5-7-20(17)29-22/h4-9,14-15H,10-13H2,1-3H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
KVTAMHFHBRWCKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
414.16132849

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=C(C=C1)OCCOC)OC)NC(=O)CCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC(=C(C=C1)OCCOC)OC)NC(=O)CCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.16132849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  8
1  20  8
14  16  8
15  19  8
16  18  8
18  19  8
20  21  8
20  23  8
21  24  8
23  25  8
24  26  8
25  26  8
7  17  8
7  21  8
8  11  3
9  14  8
9  15  8

$$$$