132317408
  -OEChem-06192423282D

 32 33  0     1  0  0  0  0  0999 V2000
    4.0908   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0908    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    0.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -0.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -2.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -1.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -1.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
132317408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAABgAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAADSjBlgQ8gJLIEACoATV3VACCgCAxAiAI2KA4ZNgIYOLAkZGUIAhglgDIyIcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[cyclobutyl(2-pyridyl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[cyclobutyl(2-pyridinyl)methyl]-2-propenamide

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

> <PUBCHEM_IUPAC_NAME>
N-[cyclobutyl(pyridin-2-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[cyclobutyl(pyridin-2-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[cyclobutyl(2-pyridyl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O/c1-2-12(16)15-13(10-6-5-7-10)11-8-3-4-9-14-11/h2-4,8-10,13H,1,5-7H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
DRXUXIPEWKOBDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
216.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
216.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC(C1CCC1)C2=CC=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC(C1CCC1)C2=CC=CC=N2

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.126263138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
12  14  8
13  14  8
8  2  3
3  13  8
3  9  8
9  10  8

$$$$
