847035
  -OEChem-05231313092D

 32 34  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
    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
    6.5719    1.6943    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
    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 15  1  0  0  0  0
  2 18  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 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
847035

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB4AAAHgQQAAAACAiF1gCxkZLIEAisASVydAAD8KlhCDlJmB0wQIiIIDLgnRGEAAAokQJoyCcYCAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2OS2/c16-12(8-9-4-3-7-17-9)15-13-14-10-5-1-2-6-11(10)18-13/h3-4,7H,1-2,5-6,8H2,(H,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
PYFYONWWATZIHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
278.054755

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
278.39306

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)N=C(S2)NC(=O)CC3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)N=C(S2)NC(=O)CC3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.054755

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  12  8
10  11  8
15  16  8
16  17  8
17  18  8
2  15  8
2  18  8
4  11  8
4  12  8

$$$$