132306315
  -OEChem-06192423272D

 32 33  0     0  0  0  0  0  0999 V2000
    2.8660    3.2327    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    3.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    3.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    1.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMQAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAHwAQAAAADAThmA8wDoLABACIAiFSEACCCAAgIAAIiIAMCMgcJyKEsRukMCAl1hGMqIewwOAOAAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(6-fluoro-4<I>H</I>-1,3-benzodioxin-8-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(6-fluoranyl-4H-1,3-benzodioxin-8-yl)ethyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14FNO3/c1-2-12(16)15-4-3-9-5-11(14)6-10-7-17-8-18-13(9)10/h2,5-6H,1,3-4,7-8H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
AIYUMOUVTHDMOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
251.09577147

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14FNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
251.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCCC1=CC(=CC2=C1OCOC2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCCC1=CC(=CC2=C1OCOC2)F

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.09577147

> <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>
12  14  8
13  14  8
6  12  8
6  7  8
7  9  8
9  13  8

$$$$
