68070506
  -OEChem-05082417152D

 57 58  0     0  0  0  0  0  0999 V2000
    7.1962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    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
    2.8660   -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
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.8660    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
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68070506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADETBmAYyDoMABACIAiFSGACCCAAgIAAIiAAOiMgdJyKEsRqkMiIlxhWOqYfQ4DwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl [4,5-dimethoxy-2-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]phenyl] carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid tert-butyl [4,5-dimethoxy-2-[(E)-3-oxo-3-(1-piperidinyl)prop-1-enyl]phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl [4,5-dimethoxy-2-[(<I>E</I>)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] carbonate

> <PUBCHEM_IUPAC_NAME>
tert-butyl [4,5-dimethoxy-2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl [4,5-dimethoxy-2-[(E)-3-oxidanylidene-3-piperidin-1-yl-prop-1-enyl]phenyl] carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid tert-butyl [2-[(E)-3-keto-3-piperidino-prop-1-enyl]-4,5-dimethoxy-phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29NO6/c1-21(2,3)28-20(24)27-16-14-18(26-5)17(25-4)13-15(16)9-10-19(23)22-11-7-6-8-12-22/h9-10,13-14H,6-8,11-12H2,1-5H3/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
FBUNWZWBRPXQSH-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
391.19948764

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)OC1=CC(=C(C=C1C=CC(=O)N2CCCCC2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)OC1=CC(=C(C=C1/C=C/C(=O)N2CCCCC2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
74.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.19948764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
17  21  8
17  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$