47047585
  -OEChem-05082423552D

 37 38  0     0  0  0  0  0  0999 V2000
    4.4680    2.8064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674   -2.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -0.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    1.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    1.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5848   -2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848   -3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629   -3.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -0.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -1.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323   -0.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066    0.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    0.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    2.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    1.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682   -2.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    0.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    3.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    4.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    3.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -4.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237   -3.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  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 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47047585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABgAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAAB4AAAHgQQAAAACAiF1gCzkZLIEAisASVydAAD8KlhCDlJmB0wQIiIIDLgmRCEAAAokQJoiCcYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-ethyl-5-methyl-thiazol-2-yl)-4-(2-thienyl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-ethyl-5-methyl-2-thiazolyl)-4-thiophen-2-ylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-thiophen-2-ylbutanamide

> <PUBCHEM_IUPAC_NAME>
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-thiophen-2-ylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-thiophen-2-yl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-ethyl-5-methyl-thiazol-2-yl)-4-(2-thienyl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2OS2/c1-3-12-10(2)19-14(15-12)16-13(17)8-4-6-11-7-5-9-18-11/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
BEWPOWVVUYOQCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
294.08605555

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(SC(=N1)NC(=O)CCCC2=CC=CS2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(SC(=N1)NC(=O)CCCC2=CC=CS2)C

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.08605555

> <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  13  8
1  14  8
11  13  8
15  18  8
18  19  8
2  19  8
2  9  8
5  11  8
5  14  8
9  15  8

$$$$