107362800
  -OEChem-06192423242D

 25 25  0     0  0  0  0  0  0999 V2000
    8.3916    0.3958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -1.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517   -0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -1.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -1.4117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770    0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    0.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601   -1.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413   -1.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433   -0.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    1.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.3335    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 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107362800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
196

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQQAAAACAjF1gSigRLIEAisASVyVACA8KBhCjgIAJQ4IEgAIAAgwQEEAAAAFgCgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12N2OS/c1-3-9(12)10-5-4-8-6-13-7(2)11-8/h3,6H,1,4-5H2,2H3,(H,10,12)

> <PUBCHEM_IUPAC_INCHIKEY>
UUXUQMWQMDFJLU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
196.06703418

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
196.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CS1)CCNC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CS1)CCNC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.06703418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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
4  7  8
4  9  8
7  8  8

$$$$
