17544914
  -OEChem-04232404522D

 41 43  0     1  0  0  0  0  0999 V2000
    5.5443    2.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212   -1.9212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.5904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0904    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6224   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8303   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    2.1273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -0.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -0.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    0.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    1.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105    0.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    0.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373   -0.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995   -3.2070    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 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  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 16  1  0  0  0  0
  5 32  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 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17544914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB4AAAHgQQAAAADQiF1gCzkZLIEAisASVydAAD8KlhCDlJmB0wQIiIIDLgmRCEAAAokQJoyCcYiICOAAAAAAAAAAAQAAEAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2OS2/c1-11-7-8-13-14(10-11)21-16(17-13)18-15(19)6-2-4-12-5-3-9-20-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
PYCKDHFYRHLWIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
320.10170561

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=C(C1)SC(=N2)NC(=O)CCCC3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=C(C1)SC(=N2)NC(=O)CCCC3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.10170561

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
18  19  8
19  20  8
2  18  8
2  21  8
20  21  8
4  11  8
4  13  8
6  12  3

$$$$