Mrv1652303302020072D          

 49 48  0  0  1  0            999 V2000
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   18.2325   -5.6227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.1549   -5.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4825   -6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0693   -6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9371   -5.1839    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3822   -5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7195   -4.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4921   -4.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4842   -5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2666   -4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0433   -5.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8255   -4.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1654   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3088   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4522   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1667   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8811   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5956   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5956   -4.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7667   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4812   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1957   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9101   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6246   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3391   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0535   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7680   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7680   -7.9702    0.0000 O   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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8  4  1  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 31  5  1  0  0  0  0
 31 32  2  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48  6  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB001158

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,39H,4-35H2,1-3H3,(H,42,43)/t36-/m1/s1

> <INCHI_KEY>
QSBINWBNXWAVAK-PSXMRANNSA-N

> <FORMULA>
C38H76NO8P

> <MOLECULAR_WEIGHT>
705.9857

> <EXACT_MASS>
705.530854925

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.0802406007655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
8.49

> <JCHEM_LOGP>
10.674597507440563

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739214

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
195.7785

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(hexadecanoyloxy)propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001158

> <GENERIC_NAME>
PE-NMe(16:0/16:0)

$$$$