126821616
  -OEChem-06192423262D

 35 35  0     0  0  0  0  0  0999 V2000
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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>
126821616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAADEzBlgQyhJLIFACoASVyVACCiCAhIiAImKA+bNgMZuLEsZueOCjk1hHI6IeQUAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(6-tert-butoxy-2-pyridyl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[6-[(2-methylpropan-2-yl)oxy]pyridin-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[[6-[(2-methylpropan-2-yl)oxy]pyridin-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[6-[(2-methylpropan-2-yl)oxy]pyridin-2-yl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(6-tert-butoxy-2-pyridyl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N2O2/c1-5-11(16)14-9-10-7-6-8-12(15-10)17-13(2,3)4/h5-8H,1,9H2,2-4H3,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
BEWLWNXRILGWMF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
234.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC1=CC=CC(=N1)CNC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC1=CC=CC(=N1)CNC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.136827821

> <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>
10  13  8
11  14  8
13  14  8
3  10  8
3  9  8
9  11  8

$$$$
