121582145
  -OEChem-08082410242D

 33 34  0     0  0  0  0  0  0999 V2000
    5.9706    1.6285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    0.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4487    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    2.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784    0.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0598    0.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5080    1.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  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
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAkAAAAAAAAAAABgAAAHgQQAAAADIil1gKigRLIFAisASVyVACA8KBBCjgIABQwIEAAQAIggQAWAAAGFACgAICgAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-methylthiazol-2-yl)tetrahydropyran-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-methyl-2-thiazolyl)-4-oxanyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-methyl-1,3-thiazol-2-yl)oxan-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-methylthiazol-2-yl)tetrahydropyran-4-yl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2O2S/c1-3-10(15)14-12(4-6-16-7-5-12)11-13-9(2)8-17-11/h3,8H,1,4-7H2,2H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
CIEGOIMGZVHWCI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
252.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
252.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=N1)C2(CCOCC2)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)C2(CCOCC2)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.09324893

> <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  11  8
1  14  8
13  14  8
5  11  8
5  13  8

$$$$
