60434846
  -OEChem-04242422092D

 54 55  0     1  0  0  0  0  0999 V2000
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    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
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    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
    8.0622    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
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   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
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6423    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
    2.5560   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1300    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
    8.9282    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051    0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033   -0.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051   -0.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60434846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAHgAAAAAADCzhmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJyKEsRqGOCKlxhWKqYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
(E)-N-butan-2-yl-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H29NO4/c1-5-7-10-21(15(3)6-2)19(22)9-8-16-13-17(23-4)20-18(14-16)24-11-12-25-20/h8-9,13-15H,5-7,10-12H2,1-4H3/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
AGZCCKQGMQSDKR-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
347.20965841

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(C(C)CC)C(=O)/C=C/C1=CC2=C(C(=C1)OC)OCCO2

> <PUBCHEM_CACTVS_TPSA>
48

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.20965841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
16  20  8
16  21  8
18  19  8
18  20  8
19  22  8
21  22  8
6  10  3

$$$$