19014139
  -OEChem-04262417522D

 79 80  0     1  0  0  0  0  0999 V2000
   12.3923   10.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    6.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2942    5.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
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 17 19  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 23  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 70  1  0  0  0  0
 26 28  2  0  0  0  0
 26 71  1  0  0  0  0
 27 29  2  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 28 73  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 31 34  1  0  0  0  0
 31 36  1  0  0  0  0
 32 74  1  0  0  0  0
 33 35  1  0  0  0  0
 33 75  1  0  0  0  0
 34 35  2  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
19014139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAIAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBAACABTASgmAIyBoAABRCAQiBCAIACCAAgIAAIiAAGCKgMJiKEMRqCOCCkwBEIqBfAwLAOAQABAAAAAAACAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate

> <PUBCHEM_IUPAC_NAME>
[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(bromomethyl)phenyl] (4-cetyloxyphenyl) phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H44BrO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-33-27-19-21-28(22-20-27)34-36(31,32)35-29-18-16-17-26(24-29)25-30/h16-22,24H,2-15,23,25H2,1H3,(H,31,32)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
WRVMMIBPQWMKOI-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
10.8

> <PUBCHEM_EXACT_MASS>
581.20315

> <PUBCHEM_MOLECULAR_FORMULA>
C29H43BrO5P-

> <PUBCHEM_MOLECULAR_WEIGHT>
582.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)OP(=O)([O-])OC2=CC=CC(=C2)CBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)OP(=O)([O-])OC2=CC=CC(=C2)CBr

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
581.20315

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
30  32  8
30  33  8
31  32  8
31  34  8
33  35  8
34  35  8

$$$$