132326857
  -OEChem-06192423302D

 28 29  0     1  0  0  0  0  0999 V2000
    2.9176   -3.0173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMQAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAHwAQAAAADCzhmA4wBoLABACIAiFSEACCCAAgIAAIiIAMDMgMJiKEsRuGOCjm1hGIqIeQwKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(8-fluorochroman-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(8-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(8-fluoro-3,4-dihydro-2<I>H</I>-chromen-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(8-fluoranyl-3,4-dihydro-2H-chromen-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(8-fluorochroman-4-yl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12FNO2/c1-2-11(15)14-10-6-7-16-12-8(10)4-3-5-9(12)13/h2-5,10H,1,6-7H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
NQPREMQSSBFTBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
221.08520679

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12FNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
221.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1CCOC2=C1C=CC=C2F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1CCOC2=C1C=CC=C2F

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.08520679

> <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
11  13  8
12  13  8
5  4  3
7  10  8
7  9  8
9  11  8

$$$$
