15719133
  -OEChem-04262409592D

 68 69  0     1  0  0  0  0  0999 V2000
   12.3923    8.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    4.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -6.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -7.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -8.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -7.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -8.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -9.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    6.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    7.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    4.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 68  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  2  0  0  0  0
 22 59  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  2  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15719133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAIAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBACCABTASgmAIyBoAABRCAQiBCAIACCAAgIAAIiAAGCKgMJyKEMRqCOCClwBUIqBeA4LwOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(bromomethyl)phenyl] (3-dodecoxyphenyl) hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[3-(bromomethyl)phenyl] (3-dodecoxyphenyl) hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(bromomethyl)phenyl] (3-dodecoxyphenyl) hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[3-(bromomethyl)phenyl] (3-dodecoxyphenyl) hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(bromomethyl)phenyl] (3-dodecoxyphenyl) hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(bromomethyl)phenyl] (3-lauryloxyphenyl) hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36BrO5P/c1-2-3-4-5-6-7-8-9-10-11-18-29-23-15-13-17-25(20-23)31-32(27,28)30-24-16-12-14-22(19-24)21-26/h12-17,19-20H,2-11,18,21H2,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ROABNCQIYBIRGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.7

> <PUBCHEM_EXACT_MASS>
526.14837

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36BrO5P

> <PUBCHEM_MOLECULAR_WEIGHT>
527.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)(O)OC2=CC=CC(=C2)CBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCOC1=CC(=CC=C1)OP(=O)(O)OC2=CC=CC(=C2)CBr

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.14837

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
26  28  8
26  29  8
27  28  8
27  30  8
29  31  8
30  31  8

$$$$