24575536
  -OEChem-04162404372D

 38 40  0     1  0  0  0  0  0999 V2000
    5.5443    1.5753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -1.7705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    1.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    0.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    0.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -1.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -1.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5241    0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1683   -0.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1683   -1.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24575536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB4AAAHgQQAAAADQiF1gCzkZLIEAisASVydAAD8KlhCDlJmB0wQIiIIDLgmRCEAAAokQJoyCcYiACOAAAAAAAAAAAQAAEAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2OS2/c1-10-4-6-12-13(9-10)20-15(16-12)17-14(18)7-5-11-3-2-8-19-11/h2-3,8,10H,4-7,9H2,1H3,(H,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJXQBKOPLZBXNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
306.08605555

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
306.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=C(C1)SC(=N2)NC(=O)CCC3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=C(C1)SC(=N2)NC(=O)CCC3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.08605555

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  10  8
1  13  8
10  11  8
17  18  8
18  19  8
19  20  8
2  17  8
2  20  8
4  11  8
4  13  8
6  12  3

$$$$