70620402
  -OEChem-05082412372D

 55 56  0     1  0  0  0  0  0999 V2000
    6.3301    3.5000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    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
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    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
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0000    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
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    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
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    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  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 18 20  2  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70620402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAIAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACCAADASAmAAyBoAAARCAQiBCAIACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-nonylphenyl) phenyl hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
(4-nonylphenyl) phenyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-nonylphenyl) phenyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
(4-nonylphenyl) phenyl hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-nonylphenyl) phenyl hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-nonylphenyl) phenyl hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29O4P/c1-2-3-4-5-6-7-9-12-19-15-17-21(18-16-19)25-26(22,23)24-20-13-10-8-11-14-20/h8,10-11,13-18H,2-7,9,12H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ZASPLUPJOOKBRL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
376.18034640

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.18034640

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$