70679470
  -OEChem-04252411572D

 69 69  0     0  0  0  0  0  0999 V2000
    5.3429    1.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2089    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8429    0.6340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8429    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490    5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2290    7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2930    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    8.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    7.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    5.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    8.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  3 22  1  0  0  0  0
  4 25  2  0  0  0  0
  5 38  1  0  0  0  0
  5 67  1  0  0  0  0
  6 38  2  0  0  0  0
 10 68  1  0  0  0  0
 10 69  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  2  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 24  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 26  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 35  2  0  0  0  0
 32 38  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 36  1  0  0  0  0
 34 63  1  0  0  0  0
 35 37  1  0  0  0  0
 35 64  1  0  0  0  0
 36 37  2  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  CHG  3   2   1   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70679470

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
988

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PCIAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAGgAACCAADQSAmAAyDoAAAxCIQqDSCIACAAAkIAAIiAEGCMgIJjKAFRKAcQAkwBEImYeIyPCO4AADAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[4-[(Z)-(2-carboxyphenyl)-(5-isopropyl-2-methyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-isopropyl-5-methyl-phenyl] phosphate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[4-[(Z)-(2-carboxyphenyl)-(2-methyl-4-oxo-5-propan-2-yl-1-cyclohexa-2,5-dienylidene)methyl]-5-methyl-2-propan-2-ylphenyl] phosphate;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;[4-[(<I>Z</I>)-(2-carboxyphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]-5-methyl-2-propan-2-ylphenyl] phosphate;hydrate

> <PUBCHEM_IUPAC_NAME>
sodium;[4-[(Z)-(2-carboxyphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]-5-methyl-2-propan-2-ylphenyl] phosphate;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[4-[(Z)-(2-carboxyphenyl)-(2-methyl-4-oxidanylidene-5-propan-2-yl-cyclohexa-2,5-dien-1-ylidene)methyl]-5-methyl-2-propan-2-yl-phenyl] phosphate;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[4-[(Z)-(2-carboxyphenyl)-(5-isopropyl-4-keto-2-methyl-cyclohexa-2,5-dien-1-ylidene)methyl]-2-isopropyl-5-methyl-phenyl] phosphate;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H31O7P.Na.H2O/c1-15(2)21-13-23(17(5)11-25(21)29)27(19-9-7-8-10-20(19)28(30)31)24-14-22(16(3)4)26(12-18(24)6)35-36(32,33)34;;/h7-16H,1-6H3,(H,30,31)(H2,32,33,34);;1H2/q;+1;/p-2/b27-23+;;

> <PUBCHEM_IUPAC_INCHIKEY>
YDIPVQPSQQDDDX-AORMABMESA-L

> <PUBCHEM_EXACT_MASS>
549.16542422

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31NaO8P-

> <PUBCHEM_MOLECULAR_WEIGHT>
549.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1C(=C2C=C(C(=O)C=C2C)C(C)C)C3=CC=CC=C3C(=O)O)C(C)C)OP(=O)([O-])[O-].O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1/C(=C/2\C=C(C(=O)C=C2C)C(C)C)/C3=CC=CC=C3C(=O)O)C(C)C)OP(=O)([O-])[O-].O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
549.16542422

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
12  17  8
14  16  8
14  22  8
17  24  8
22  24  8
23  32  8
23  34  8
32  35  8
34  36  8
35  37  8
36  37  8

$$$$