68048432
  -OEChem-04262406562D

 58 60  0     0  0  0  0  0  0999 V2000
    3.7320    0.5000    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
   12.4725   -0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -2.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   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
    6.3301   -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
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    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   -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
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    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
    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
   11.5263   -1.0000    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    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -1.5000    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
    7.7331   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.3100    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
    1.4631    1.8100    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
    1.8291    0.4440    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
    2.9030   -0.1760    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
    3.6760    2.4030    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
   10.6603   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170   -1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170   -1.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  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 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  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
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  3  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 26  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68048432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBAAAAHgAAAAAADUTBmAcyDoMABACIAiDSGAACCAAgIAAIiAAOiMgdJiKEsRqsMCIkxhGOqQeQwPAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 4-[2-(1,3-benzodioxol-5-yl)-4-methoxy-4-oxo-but-2-enyl]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(1,3-benzodioxol-5-yl)-4-methoxy-4-oxobut-2-enyl]-1-piperidinecarboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 4-[2-(1,3-benzodioxol-5-yl)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
tert-butyl 4-[2-(1,3-benzodioxol-5-yl)-4-methoxy-4-oxobut-2-enyl]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 4-[2-(1,3-benzodioxol-5-yl)-4-methoxy-4-oxidanylidene-but-2-enyl]piperidine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(1,3-benzodioxol-5-yl)-4-keto-4-methoxy-but-2-enyl]piperidine-1-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29NO6/c1-22(2,3)29-21(25)23-9-7-15(8-10-23)11-17(13-20(24)26-4)16-5-6-18-19(12-16)28-14-27-18/h5-6,12-13,15H,7-11,14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NGWZNWKDMPVMSY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
403.19948764

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CC(=CC(=O)OC)C2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CC(=CC(=O)OC)C2=CC3=C(C=C2)OCO3

> <PUBCHEM_CACTVS_TPSA>
74.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.19948764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  18  1
16  19  8
16  20  8
19  24  8
20  25  8
24  27  8
25  27  8

$$$$