67752639
  -OEChem-05102419322D

 44 44  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
    9.7942   -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
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    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
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.0000    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
    9.7942   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.3100    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 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  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
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  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 11  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
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
67752639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MCAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAQAAAADSzBmAYyBoLABACIAiFSEACCCAAgIAAIiIAOiMgNJiKEsRqEMCIk1hGKqYeQwBAOIAABAAAAQABQAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate

> <PUBCHEM_IUPAC_NAME>
sodium;2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxidanylidene-prop-1-enyl]phenolate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23NO3.Na/c1-12-3-7-14(8-4-12)18-17(20)10-6-13-5-9-15(19)16(11-13)21-2;/h5-6,9-12,14,19H,3-4,7-8H2,1-2H3,(H,18,20);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
FGTWIFBRULSLFX-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
311.14973785

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22NNaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
311.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC1)NC(=O)C=CC2=CC(=C(C=C2)[O-])OC.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(CC1)NC(=O)C=CC2=CC(=C(C=C2)[O-])OC.[Na+]

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.14973785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14  15  1
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$