132317795
  -OEChem-06192423302D

 35 36  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    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
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    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
    3.7320    0.5000    0.0000 C   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
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMQAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAABgAAAHwAQAAAADADhmg49sJPIFACoAjN3dACCgCkxACAJ2KAoRNiKIOLA2ZGHIAholgLYyKYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(5-fluoro-6-morpholino-3-pyridyl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[5-fluoro-6-(4-morpholinyl)-3-pyridinyl]methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(5-fluoro-6-morpholin-4-ylpyridin-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(5-fluoro-6-morpholin-4-ylpyridin-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(5-fluoranyl-6-morpholin-4-yl-pyridin-3-yl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(5-fluoro-6-morpholino-3-pyridyl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16FN3O2/c1-2-12(18)15-8-10-7-11(14)13(16-9-10)17-3-5-19-6-4-17/h2,7,9H,1,3-6,8H2,(H,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
QWRSQUVVLZZZGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
265.12265492

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
265.28

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

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

> <PUBCHEM_CACTVS_TPSA>
54.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.12265492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  12  8
12  14  8
13  14  8
13  15  8
5  11  8
5  15  8

$$$$
