47047597
  -OEChem-04262403442D

 31 32  0     0  0  0  0  0  0999 V2000
    4.4680    2.1628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258   -2.1058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -0.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    0.6239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0085   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    0.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -0.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    0.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    1.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -0.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    3.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    3.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    2.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5454   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3647   -3.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736   -3.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47047597

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABgAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAAB4AAAHgQQAAAACAiF1gCzkZLIEAisASVydAAD8KlhCDlJmB0wQIiIIDLgnRGEAAAokQJoiCcYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2OS2/c1-3-10-8(2)17-12(13-10)14-11(15)7-9-5-4-6-16-9/h4-6H,3,7H2,1-2H3,(H,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
MGKUDVUNGMVRKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
266.05475542

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
266.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(SC(=N1)NC(=O)CC2=CC=CS2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(SC(=N1)NC(=O)CC2=CC=CS2)C

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.05475542

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  8  8
1  9  8
14  15  8
15  16  8
16  17  8
2  14  8
2  17  8
4  6  8
4  9  8
6  8  8

$$$$