Mrv1572004261610222D          

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    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -5.6349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3638   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2559   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -2.5559    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  2  0  0  0  0
 16 14  2  0  0  0  0
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 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  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
 37 36  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43  3  1  0  0  0  0
 43  4  1  0  0  0  0
 43  5  1  0  0  0  0
 43 36  1  0  0  0  0
 44 41  2  0  0  0  0
 45 42  2  0  0  0  0
 48 38  1  0  0  0  0
 48 41  1  0  0  0  0
 49 37  1  0  0  0  0
 50 39  1  0  0  0  0
 40 51  1  1  0  0  0
 51 42  1  0  0  0  0
 52 46  2  0  0  0  0
 52 47  1  0  0  0  0
 52 49  1  0  0  0  0
 52 50  1  0  0  0  0
 53 13  1  0  0  0  0
 54 14  1  0  0  0  0
 55 15  1  0  0  0  0
 56 16  1  0  0  0  0
 57 19  1  0  0  0  0
 58 20  1  0  0  0  0
 40 59  1  1  0  0  0
M  CHG  2  43   1  47  -1
M  END
> <DATABASE_ID>
CHEM037649

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h13-16,19-20,40H,6-12,17-18,21-39H2,1-5H3/b15-13+,16-14+,20-19+/t40-/m1/s1

> <INCHI_KEY>
MYWHURBVYAKZKD-LUOODKMTSA-N

> <FORMULA>
C42H78NO8P

> <MOLECULAR_WEIGHT>
756.059

> <EXACT_MASS>
755.546505474

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.13268492704492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11E,14E)-icosa-11,14-dienoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
7.91716873919492

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
228.41690000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(11E,14E)-icosa-11,14-dienoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(20:2(11Z,14Z)/14:1(9Z))

$$$$