Mrv1572004261609122D          

 63 62  0  0  1  0            999 V2000
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  -10.4743    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9598    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    7.4763    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    9.5309    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3874    3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5296    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    4.3974    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
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 17 15  1  0  0  0  0
 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  2  0  0  0  0
 24 17  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  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
 59 22  1  0  0  0  0
 60 23  1  0  0  0  0
 61 27  1  0  0  0  0
 62 29  1  0  0  0  0
 40 63  1  1  0  0  0
M  CHG  2  43   1  47  -1
M  END
> <DATABASE_ID>
CHEM037239

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13-16,19-20,22-23,27,29,40H,6-12,17-18,21,24-26,28,30-39H2,1-5H3/b15-13+,16-14+,20-19+,23-22+,29-27+/t40-/m1/s1

> <INCHI_KEY>
QVSPZSNXLLWRIJ-MZLGLWCHSA-N

> <FORMULA>
C42H74NO8P

> <MOLECULAR_WEIGHT>
752.027

> <EXACT_MASS>
751.515205345

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.34391519054685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
7.193325425861589

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467006

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680202

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
230.65010000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))

$$$$