Mrv1572004261619132D          

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   27.2387  -19.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809  -14.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809  -14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664  -13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6664  -12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9519  -12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519  -11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374  -11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3796   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -7.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5230   -9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -4.6184    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.2374   -8.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644   -8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -7.0638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.0940   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0940   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -6.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -7.0638    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
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
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 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41 38  2  0  0  0  0
 42 40  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 39  1  0  0  0  0
 47  3  1  0  0  0  0
 47  4  1  0  0  0  0
 47  5  1  0  0  0  0
 47 40  1  0  0  0  0
 48 46  2  0  0  0  0
 51 41  1  0  0  0  0
 51 43  1  0  0  0  0
 52 42  1  0  0  0  0
 53 44  1  0  0  0  0
 45 54  1  1  0  0  0
 54 46  1  0  0  0  0
 55 49  2  0  0  0  0
 55 50  1  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56 20  1  0  0  0  0
 57 22  1  0  0  0  0
 58 38  1  0  0  0  0
 59 41  1  0  0  0  0
 45 60  1  1  0  0  0
M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM040053

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(CO\C([H])=C(/[H])CCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20,22,38,41,45H,6-19,21,23-37,39-40,42-44H2,1-5H3/b22-20+,41-38+/t45-/m1/s1

> <INCHI_KEY>
FKMPXOIFOMUSIR-NVLYXOKKSA-N

> <FORMULA>
C46H90NO7P

> <MOLECULAR_WEIGHT>
800.2

> <EXACT_MASS>
799.64549124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
103.16221071954789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(11E)-icos-11-enoyloxy]-3-[(1E)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
10.812061353528257

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
244.92620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(11E)-icos-11-enoyloxy]-3-[(1E)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(P-18:0/20:1(11Z))

$$$$