43422995
  -OEChem-06192423202D

 26 27  0     0  0  0  0  0  0999 V2000
    9.0084    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   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
    7.1962    0.5000    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   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.5000    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
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529   -0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529   -0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43422995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADATBmAcwDoLABACIAiFSEACCCAAgIAAIiIAOjMgdJiKEsRukMCpk1hGOqIew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-piperonylacrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11NO3/c1-2-11(13)12-6-8-3-4-9-10(5-8)15-7-14-9/h2-5H,1,6-7H2,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ZVYKKYQQXDWFSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
205.07389321

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
205.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1=CC2=C(C=C1)OCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1=CC2=C(C=C1)OCO2

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.07389321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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
5  10  8
5  8  8
6  7  8
6  8  8
7  11  8

$$$$
