m1708
  Mrv1572012151520292D          

 53 53  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
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    5.2181   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2166   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006698

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC1CC1CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-24-28-32-42(45)51-40(37-50-52(46,47)49-34-33-43)36-48-41(44)31-27-23-21-18-19-22-26-30-39-35-38(39)29-25-8-6-4-2/h13-14,38-40H,3-12,15-37,43H2,1-2H3,(H,46,47)/b14-13-/t38?,39?,40-/m1/s1

> <INCHI_KEY>
LDPRJWTUWCZUHN-OIYTUAHISA-N

> <FORMULA>
C42H80NO8P

> <MOLECULAR_WEIGHT>
758.075

> <EXACT_MASS>
757.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.313247269524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.72

> <JCHEM_LOGP>
11.533011987470086

> <ALOGPS_LOGS>
-7.23

> <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>
213.21850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
