3878885
  -OEChem-05042418172D

 50 53  0     0  0  0  0  0  0999 V2000
    7.2764    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600    2.1651    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.8600    3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600    2.1651    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2764    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   -2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4676   -0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7774   -1.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2523   -3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9426   -3.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5500    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9800    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 21  2  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 42  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
3878885

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQUAAAADAzh3gYz17PYVAitAyVydwCD+KllKjlpmD0+bNqOJrrk/ZuHOajswRPY6ee8yACOAECARAACAQAAgQCIAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholino-5-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-morpholinyl)-5-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholino-5-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O5S/c1-2-29-14-4-5-16-18(12-14)30-20(21-16)22-19(25)15-11-13(24(26)27)3-6-17(15)23-7-9-28-10-8-23/h3-6,11-12H,2,7-10H2,1H3,(H,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GRAYZGBSHBDAFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
428.11544092

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.11544092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  22  8
1  23  8
10  22  8
10  24  8
13  16  8
13  17  8
16  18  8
17  19  8
18  20  8
19  20  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$