132317330
  -OEChem-06192423282D

 29 30  0     0  0  0  0  0  0999 V2000
    2.3660    3.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  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
M  END
> <PUBCHEM_COMPOUND_CID>
132317330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgAEAAAADQjhlgYwhJMQAACpAS1y0gCAAAAkIgAoGCE+bFoAJpoAkQKEEYAmhhiICcOYSAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-isoxazol-3-yl-1-piperidyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(3-isoxazolyl)-1-piperidinyl]-2-propen-1-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-isoxazol-3-ylpiperidino)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14N2O2/c1-2-11(14)13-6-3-9(4-7-13)10-5-8-15-12-10/h2,5,8-9H,1,3-4,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
UCOPBKZZBCFUEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
206.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
206.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCC(CC1)C2=NOC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCC(CC1)C2=NOC=C2

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

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

$$$$
