49712044
  -OEChem-05082417082D

 42 45  0     0  0  0  0  0  0999 V2000
    8.8833   -1.0242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129    1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -2.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789   -2.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608   -0.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499   -0.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330    1.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453    1.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7615    0.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7615    1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    1.9797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841   -1.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485   -2.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2397   -2.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49712044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABgAAAAAAAAAAAAAAAAAeJEAAAwAAAAAAAAAFgB4AAAHgQQAAAADgiF1gCxkZLIEAisASVydAAD8KlhCDlJmB0wQIiIIDLgnRGEAAAogQJoyCcYiIAPAAAAAAAAAAAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2OS2/c20-15(17(9-3-4-10-17)14-8-5-11-21-14)19-16-18-12-6-1-2-7-13(12)22-16/h5,8,11H,1-4,6-7,9-10H2,(H,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
GZPUGWCDVKTEEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
332.10170561

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
332.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)N=C(S2)NC(=O)C3(CCCC3)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)N=C(S2)NC(=O)C3(CCCC3)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.10170561

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  11  8
1  22  8
11  13  8
13  21  8
18  19  8
2  18  8
2  20  8
21  22  8
5  19  8
5  20  8

$$$$