67761916
  -OEChem-05112415342D

 41 41  0     0  0  0  0  0  0999 V2000
    5.4641   -4.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 N   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
    8.0622    2.5000    0.0000 C   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
    7.1962    2.0000    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
    8.9282    4.0000    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
    5.4641    1.0000    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   -0.5000    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
    5.4641   -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   -2.0000    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
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.1200    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
    8.6728    2.6077    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
    6.7976    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.5250    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
    5.7196    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    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
    6.0010   -0.6900    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
    2.3100   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  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 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
67761916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MCAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADQTBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOiMgNJiKEsRqEMCIkxhGKqYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-methoxy-4-[(E)-3-(4-methyl-1-piperidinyl)-3-oxoprop-1-enyl]phenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-methoxy-4-[(<I>E</I>)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenolate

> <PUBCHEM_IUPAC_NAME>
sodium;2-methoxy-4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-methoxy-4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxidanylidene-prop-1-enyl]phenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-[(E)-3-keto-3-(4-methylpiperidino)prop-1-enyl]-2-methoxy-phenolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21NO3.Na/c1-12-7-9-17(10-8-12)16(19)6-4-13-3-5-14(18)15(11-13)20-2;/h3-6,11-12,18H,7-10H2,1-2H3;/q;+1/p-1/b6-4+;

> <PUBCHEM_IUPAC_INCHIKEY>
JAGXDSLUZSWSPJ-CVDVRWGVSA-M

> <PUBCHEM_EXACT_MASS>
297.13408778

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20NNaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
297.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C(=O)C=CC2=CC(=C(C=C2)[O-])OC.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C(=O)/C=C/C2=CC(=C(C=C2)[O-])OC.[Na+]

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.13408778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$