Mrv1652303302019572D          

 59 58  0  0  1  0            999 V2000
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   17.1057  -11.6185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.5161  -11.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2212  -11.2114    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6284  -11.9165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   19.9264  -10.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3368  -10.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7471  -11.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4072  -11.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217  -11.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361  -11.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4085  -11.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1230  -11.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5520  -11.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2664  -11.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9809  -11.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2451  -12.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596  -12.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741  -12.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8653  -12.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
CDB001011

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3/t46-/m1/s1

> <INCHI_KEY>
XCPRRNDRDMFPPP-YACUFSJGSA-N

> <FORMULA>
C48H96NO8P

> <MOLECULAR_WEIGHT>
846.2515

> <EXACT_MASS>
845.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
107.68221947454158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
11.670345699194922

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
252.67310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001011

> <GENERIC_NAME>
PC(18:0/22:0)

$$$$