132317711
  -OEChem-06192423302D

 35 36  0     0  0  0  0  0  0999 V2000
    2.2788    2.1639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    2.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    0.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    0.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    4.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    4.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    3.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    3.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    4.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    4.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -4.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -4.2339    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 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  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 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgQAAAAADQjB1gQCgRMIEAisASVyVACA8KBBCDgIGBQ4QEAAAAJggAAEAAAABgDgAIAQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4,5-dimethylthiazol-2-yl)-1-piperidyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(4,5-dimethyl-2-thiazolyl)-1-piperidinyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(4,5-dimethylthiazol-2-yl)piperidino]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N2OS/c1-4-12(16)15-7-5-11(6-8-15)13-14-9(2)10(3)17-13/h4,11H,1,5-8H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OCGNVUWCWLFIPJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
250.11398438

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
250.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2CCN(CC2)C(=O)C=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2CCN(CC2)C(=O)C=C)C

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.11398438

> <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  10  8
1  12  8
12  13  8
4  10  8
4  13  8

$$$$
