67752625
  -OEChem-04262412352D

 38 38  0     0  0  0  0  0  0999 V2000
    2.0000    2.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
67752625

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMCAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADATBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJiKEsRqEMCIkxhGKqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-methoxy-4-[3-oxo-3-(1-piperidyl)prop-1-enyl]phenolate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-methoxy-4-[3-oxo-3-(1-piperidinyl)prop-1-enyl]phenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-methoxy-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenolate

> <PUBCHEM_IUPAC_NAME>
sodium;2-methoxy-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-methoxy-4-(3-oxidanylidene-3-piperidin-1-yl-prop-1-enyl)phenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-(3-keto-3-piperidino-prop-1-enyl)-2-methoxy-phenolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19NO3.Na/c1-19-14-11-12(5-7-13(14)17)6-8-15(18)16-9-3-2-4-10-16;/h5-8,11,17H,2-4,9-10H2,1H3;/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
SKKXIDOIFWDGSS-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
283.11843772

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18NNaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
283.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)N2CCCCC2)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)N2CCCCC2)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.11843772

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  1
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$