56596560
  -OEChem-04242420472D

 35 37  0     0  0  0  0  0  0999 V2000
    4.6783    0.3526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8551   -1.4882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4643   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713   -0.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -1.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335   -2.7740    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 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56596560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB4AAAHgQAAAAACAiF1gSzkZMIEAisASVydAAD8KlhCDhJmB04QIiIIDLgnRGEAAAogwJoyCcYCAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-thienyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-<I>N</I>-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-thienyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2OS2/c1-16(13(17)9-10-5-4-8-18-10)14-15-11-6-2-3-7-12(11)19-14/h4-5,8H,2-3,6-7,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KBHNDQGCAOFNGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
292.07040549

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=NC2=C(S1)CCCC2)C(=O)CC3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=NC2=C(S1)CCCC2)C(=O)CC3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
89.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.07040549

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
10  11  8
16  17  8
17  18  8
18  19  8
2  16  8
2  19  8
4  11  8
4  12  8

$$$$