132306313
  -OEChem-06192423272D

 35 36  0     0  0  0  0  0  0999 V2000
    7.1962   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    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
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    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    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    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
    8.6728   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    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
    2.0000   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAABgAAAHgAQAAAADADhmgY9sJPIFACoAjN3dACCgCkxAiAJ2KA4ZNiKIOLA2ZGHIAholgLYyKYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-morpholino-3-pyridyl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[2-(4-morpholinyl)-3-pyridinyl]methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-morpholin-4-ylpyridin-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-morpholin-4-ylpyridin-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-morpholin-4-ylpyridin-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2-morpholino-3-pyridyl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17N3O2/c1-2-12(17)15-10-11-4-3-5-14-13(11)16-6-8-18-9-7-16/h2-5H,1,6-10H2,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
XCGDFMHZQNAXRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
247.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
247.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1=C(N=CC=C1)N2CCOCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1=C(N=CC=C1)N2CCOCC2

> <PUBCHEM_CACTVS_TPSA>
54.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  11  8
11  13  8
13  14  8
14  15  8
4  10  8
4  15  8

$$$$
