121582260
  -OEChem-06192423262D

 36 36  0     1  0  0  0  0  0999 V2000
    6.3301   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  7  4  1  6  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  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
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADijBgAQCAALAAACIACFSEACAAAAAAAAIAIEIAEAAQBIAgAAUAAAAFgCAAIEciUCdAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2S,3R)-2-tert-butyl-6-oxo-3-piperidyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S,3R)-2-tert-butyl-6-oxo-3-piperidinyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>,3<I>R</I>)-2-<I>tert</I>-butyl-6-oxopiperidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S,3R)-2-tert-butyl-6-oxidanylidene-piperidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2S,3R)-2-tert-butyl-6-keto-3-piperidyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20N2O2/c1-5-9(15)13-8-6-7-10(16)14-11(8)12(2,3)4/h5,8,11H,1,6-7H2,2-4H3,(H,13,15)(H,14,16)/t8-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HERSNSNOLHDTQT-LDYMZIIASA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
224.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
224.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1C(CCC(=O)N1)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)[C@H]1[C@@H](CCC(=O)N1)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
7  4  6
5  17  6

$$$$
