Mrv1572004261609172D          

 64 63  0  0  1  0            999 V2000
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  -11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9631    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3907    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8171    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    9.6197    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    2.2460    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5315    9.0158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5315    8.1908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5341    3.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    3.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    6.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    6.5408    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  2  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
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 28 26  2  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
 40 39  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 37  1  0  0  0  0
 45 38  1  0  0  0  0
 46  3  1  0  0  0  0
 46  4  1  0  0  0  0
 46  5  1  0  0  0  0
 46 39  1  0  0  0  0
 47 44  2  0  0  0  0
 48 45  2  0  0  0  0
 51 41  1  0  0  0  0
 51 44  1  0  0  0  0
 52 40  1  0  0  0  0
 53 42  1  0  0  0  0
 43 54  1  1  0  0  0
 54 45  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 14  1  0  0  0  0
 57 16  1  0  0  0  0
 58 20  1  0  0  0  0
 59 21  1  0  0  0  0
 60 23  1  0  0  0  0
 61 24  1  0  0  0  0
 62 26  1  0  0  0  0
 63 28  1  0  0  0  0
 43 64  1  1  0  0  0
M  CHG  2  46   1  50  -1
M  END
> <DATABASE_ID>
CHEM037278

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,26,28,43H,6-13,15,17-19,22,25,27,29-42H2,1-5H3/b16-14+,21-20+,24-23+,28-26+/t43-/m1/s1

> <INCHI_KEY>
SZXZIQLLCQQFGE-HSODIPRTSA-N

> <FORMULA>
C45H82NO8P

> <MOLECULAR_WEIGHT>
796.124

> <EXACT_MASS>
795.577805602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.73188929818384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
8.888953077528255

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060262

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
243.33650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(15:0/22:4(7Z,10Z,13Z,16Z))

$$$$