69248292
  -OEChem-05102402372D

 50 52  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
    9.7942    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0706    0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0706   -0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 N   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
    6.3301   -1.0000    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
    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
   10.6603    0.5000    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
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5000    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
   12.3923   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6542    0.0000    0.0000 C   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
    7.8067   -0.3923    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
    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
    5.2520    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
    8.4607    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
    8.5297    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.0251    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
    2.4675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0369    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
    1.6900   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 11 34  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 17 23  1  0  0  0  0
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 17 41  1  0  0  0  0
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 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 22 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
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 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69248292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBAAAAHgAAAAAADAThmAcyDoMABACIAqBSGAACCAAgIAAIiAEOiMgdZiqEsRq8MCIkxhGOqYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[5-(1,3-benzodioxol-5-yl)-3-oxo-pent-4-enyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-(1,3-benzodioxol-5-yl)-3-oxopent-4-enyl]-1-piperazinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[5-(1,3-benzodioxol-5-yl)-3-oxopent-4-enyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[5-(1,3-benzodioxol-5-yl)-3-oxopent-4-enyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[5-(1,3-benzodioxol-5-yl)-3-oxidanylidene-pent-4-enyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[5-(1,3-benzodioxol-5-yl)-3-keto-pent-4-enyl]piperazine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N2O5/c1-2-24-19(23)21-11-9-20(10-12-21)8-7-16(22)5-3-15-4-6-17-18(13-15)26-14-25-17/h3-6,13H,2,7-12,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YUDHDYDHKNDGQF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
360.16852187

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N1CCN(CC1)CCC(=O)C=CC2=CC3=C(C=C2)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N1CCN(CC1)CCC(=O)C=CC2=CC3=C(C=C2)OCO3

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.16852187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
16  18  1
19  21  8
19  24  8
20  21  8
20  22  8
22  25  8
24  25  8

$$$$