70628571
  -OEChem-05102421022D

 37 35  0     0  0  0  0  0  0999 V2000
    6.2089    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.9409    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.5000    0.0000 O   0  5  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
    7.9409    6.0000    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
    8.8070    7.5000    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
    2.2690    4.3410    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
    7.9409    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.0000    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
    7.0749    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    5.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4175    6.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    3.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70628571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
172

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOCAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgINjKANRqCcQAkwBEIqYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;propan-1-ol;4-propoxycarbonylphenolate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;4-[oxo(propoxy)methyl]phenolate;1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;propan-1-ol;4-propoxycarbonylphenolate

> <PUBCHEM_IUPAC_NAME>
sodium;propan-1-ol;4-propoxycarbonylphenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;propan-1-ol;4-propoxycarbonylphenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;propan-1-ol;4-propoxycarbonylphenolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3.C3H8O.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-2-3-4;/h3-6,11H,2,7H2,1H3;4H,2-3H2,1H3;/q;;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
DMHJFUKGWIOHSP-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
262.11810337

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19NaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
262.28

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

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

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.11810337

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  16  8
15  16  8
8  12  8
8  13  8

$$$$