55997591
  -OEChem-05092422592D

 46 48  0     0  0  0  0  0  0999 V2000
    4.6783    3.3358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -1.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -3.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  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>
55997591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAzh3gYyx7LIFAisAyVyVAKD+KBlKjhImL1+7NgPZrLktZ+XOSrk1hH66Ye63BLOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-4-[2-(methylamino)-2-oxo-ethoxy]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-4-[2-(methylamino)-2-oxidanylidene-ethoxy]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,3-benzothiazol-2-ylmethyl)-4-[2-keto-2-(methylamino)ethoxy]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O4S/c1-20-17(23)11-26-14-8-7-12(9-15(14)25-2)19(24)21-10-18-22-13-5-3-4-6-16(13)27-18/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MRYWTPWFNVIZFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
385.10962727

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)COC1=C(C=C(C=C1)C(=O)NCC2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)COC1=C(C=C(C=C1)C(=O)NCC2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.10962727

> <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  10  8
1  12  8
11  15  8
11  18  8
12  13  8
12  20  8
13  21  8
15  16  8
16  17  8
17  19  8
18  19  8
20  22  8
21  23  8
22  23  8
7  10  8
7  13  8

$$$$