70607239
  -OEChem-04262423472D

 37 36  0     0  0  0  0  0  0999 V2000
    8.8070    6.3100    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    7.9409    5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
70607239

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
168

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACCAADASgmAIyBoAAAxCAQiBCAIACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butane;hydroxy-[2-(4-hydroxyphenyl)ethoxy]-oxo-phosphonium

> <PUBCHEM_IUPAC_CAS_NAME>
butane;hydroxy-[2-(4-hydroxyphenyl)ethoxy]-oxophosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
butane;hydroxy-[2-(4-hydroxyphenyl)ethoxy]-oxophosphanium

> <PUBCHEM_IUPAC_NAME>
butane;hydroxy-[2-(4-hydroxyphenyl)ethoxy]-oxophosphanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butane;2-(4-hydroxyphenyl)ethoxy-oxidanyl-oxidanylidene-phosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hydroxy-[2-(4-hydroxyphenyl)ethoxy]-keto-phosphonium;n-butane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9O4P.C4H10/c9-8-3-1-7(2-4-8)5-6-12-13(10)11;1-3-4-2/h1-4H,5-6H2,(H-,9,10,11);3-4H2,1-2H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
KAGIDQYQSWNQAC-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
259.10992111

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O4P+

> <PUBCHEM_MOLECULAR_WEIGHT>
259.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC.C1=CC(=CC=C1CCO[P+](=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC.C1=CC(=CC=C1CCO[P+](=O)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.10992111

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  16  8
15  17  8
16  17  8
7  11  8
7  12  8

$$$$