19758968
  -OEChem-04242407142D

 87 88  0     1  0  0  0  0  0999 V2000
    2.0000  -10.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -5.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -7.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5263    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5263    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3923    9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   10.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8535   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  2  0  0  0  0
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 39 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19758968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAIAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgBACCABTBSgmAIyBoAABRCAQiBCAIACCAAgIAAIiAAGCKgNJiKEMRqCOCClwBEKqBeAwPAOIAABAAAAAABAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(bromomethyl)phenyl] [2-methoxy-3-(4-tetradecylphenoxy)propyl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[3-(bromomethyl)phenyl] [2-methoxy-3-(4-tetradecylphenoxy)propyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(bromomethyl)phenyl] [2-methoxy-3-(4-tetradecylphenoxy)propyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[3-(bromomethyl)phenyl] [2-methoxy-3-(4-tetradecylphenoxy)propyl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(bromomethyl)phenyl] [2-methoxy-3-(4-tetradecylphenoxy)propyl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(bromomethyl)phenyl] [2-methoxy-3-(4-myristylphenoxy)propyl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H48BrO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-27-19-21-29(22-20-27)36-25-31(35-2)26-37-39(33,34)38-30-18-15-17-28(23-30)24-32/h15,17-23,31H,3-14,16,24-26H2,1-2H3,(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
PUTWMBUHQXLIQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
626.23719

> <PUBCHEM_MOLECULAR_FORMULA>
C31H48BrO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
627.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC1=CC=C(C=C1)OCC(COP(=O)(O)OC2=CC=CC(=C2)CBr)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC1=CC=C(C=C1)OCC(COP(=O)(O)OC2=CC=CC(=C2)CBr)OC

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
626.23719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
30  29  3
33  34  8
33  36  8
34  35  8
35  37  8
36  38  8
37  38  8

$$$$