70628728
  -OEChem-05062405342D

 33 32  0     1  0  0  0  0  0999 V2000
    7.9409    5.1200    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.0749    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    2.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    3.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70628728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
91.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACCAQDASAmAAyBoAAARCAAiBCAAACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butane;(4-methylphenoxy)phosphinous acid

> <PUBCHEM_IUPAC_CAS_NAME>
butane;(4-methylphenoxy)phosphinous acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
butane;(4-methylphenoxy)phosphinous acid

> <PUBCHEM_IUPAC_NAME>
butane;(4-methylphenoxy)phosphinous acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butane;(4-methylphenoxy)phosphinous acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-methylphenoxy)phosphinous acid;n-butane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9O2P.C4H10/c1-6-2-4-7(5-3-6)9-10-8;1-3-4-2/h2-5,8,10H,1H3;3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PBEXEMXUEGCCGC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
214.11226684

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19O2P

> <PUBCHEM_MOLECULAR_WEIGHT>
214.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC.CC1=CC=C(C=C1)OPO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC.CC1=CC=C(C=C1)OPO

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.11226684

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  13  8
11  12  8
11  13  8
8  10  8
8  9  8
9  12  8

$$$$