8318394
  -OEChem-05112419372D

 35 37  0     0  0  0  0  0  0999 V2000
    4.6783   -0.0342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -1.4615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.5753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581    0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -2.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -0.0971    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 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  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 15  1  0  0  0  0
  5 28  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
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8318394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB4AAAHgQQAAAADAiF3gCxkZLIEAisAyVydAAD8KlhCDlJmB0wQIiIIBJgmQCEAAAokQJoSCMYCAAOAAAAAAAAAAAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2OS2/c17-13(6-5-10-7-8-18-9-10)16-14-15-11-3-1-2-4-12(11)19-14/h7-9H,1-6H2,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
GAPXOEFKNHJMAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
292.07040549

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(C1)N=C(S2)NC(=O)CCC3=CSC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(C1)N=C(S2)NC(=O)CCC3=CSC=C3

> <PUBCHEM_CACTVS_TPSA>
98.5

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

$$$$