69157239
  -OEChem-05042417472D

 36 37  0     0  0  0  0  0  0999 V2000
    8.9561   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712   -0.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730   -0.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  3  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  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
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69157239

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAHgAAAAAADAShmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJyKEMRqCOCKlwhUKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethyl-prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethyl-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-<I>N</I>,<I>N</I>-dimethylprop-2-enamide

> <PUBCHEM_IUPAC_NAME>
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylprop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethyl-prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethyl-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO4/c1-15(2)13(16)5-4-10-8-11(17-3)14-12(9-10)18-6-7-19-14/h4-5,8-9H,6-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BJNILWWRXDBTBE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
263.11575802

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
263.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)C=CC1=CC2=C(C(=C1)OC)OCCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)C=CC1=CC2=C(C(=C1)OC)OCCO2

> <PUBCHEM_CACTVS_TPSA>
48

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.11575802

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  12  8
11  13  8
14  15  1
6  10  8
6  7  8
7  12  8

$$$$