Mrv1572004261609342D          

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   31.4447    2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.5868   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1894   -3.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4434   -6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 11  9  1  0  0  0  0
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 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 36  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 35  1  0  0  0  0
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 43  4  1  0  0  0  0
 43  5  1  0  0  0  0
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 44 42  2  0  0  0  0
 47 37  1  0  0  0  0
 47 41  1  0  0  0  0
 48 39  1  0  0  0  0
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 50 40  1  0  0  0  0
 51 45  2  0  0  0  0
 51 46  1  0  0  0  0
 51 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 34  1  0  0  0  0
 53 37  1  0  0  0  0
M  CHG  2  43   1  46  -1
M  END
> <DATABASE_ID>
CHEM037382

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCCCCCCCC)=C(\[H])OC(COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h34,37,41H,6-33,35-36,38-40H2,1-5H3/b37-34+

> <INCHI_KEY>
GAFUMWKCJZPLFW-NFSLGCCLSA-N

> <FORMULA>
C42H84NO7P

> <MOLECULAR_WEIGHT>
746.108

> <EXACT_MASS>
745.598541047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.2727933417865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(1E)-hexadec-1-en-1-yloxy]-3-(octadecanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
9.395708350194923

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
225.40560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(1E)-hexadec-1-en-1-yloxy]-3-(octadecanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:0/P-16:0)

$$$$