43616553
  -OEChem-06192423212D

 28 29  0     1  0  0  0  0  0999 V2000
    4.6660   -2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43616553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAHgAQAAAADCzhmAYwBoLABACIAiFSEACCCAAgIAAIiIAODMgMJiKEsRuGOCjm1hGIqIeQwKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-chroman-4-ylprop-2-enamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-chroman-4-ylacrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO2/c1-2-12(14)13-10-7-8-15-11-6-4-3-5-9(10)11/h2-6,10H,1,7-8H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
BBDMFYXYYWRNGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
203.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
203.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1CCOC2=CC=CC=C12

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1CCOC2=CC=CC=C12

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  12  8
4  3  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
