m1119
  Mrv1572012151520002D          

 52 52  0  0  1  0            999 V2000
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   11.6452   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3605   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003921

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H80NO8P/c1-4-5-6-22-27-37-33-38(37)28-23-18-16-20-25-30-41(44)50-39(35-49-51(45,46)48-32-31-42)34-47-40(43)29-24-19-15-13-11-9-7-8-10-12-14-17-21-26-36(2)3/h36-39H,4-35,42H2,1-3H3,(H,45,46)/t37?,38?,39-/m1/s1

> <INCHI_KEY>
WDMYNQJRINMPAZ-DFCGPKRUSA-N

> <FORMULA>
C41H80NO8P

> <MOLECULAR_WEIGHT>
746.064

> <EXACT_MASS>
745.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.84346969823386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.33

> <JCHEM_LOGP>
11.292815410470089

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
207.44850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
