m1069
  Mrv1572012151519552D          

 46 45  0  0  1  0            999 V2000
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   18.7088   -5.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.0843   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7594   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4345   -5.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2965   -6.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -4.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9299   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2157   -4.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7875   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0734   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3593   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.7887   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4675   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7534   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4698   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 15  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003871

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CC(O)CCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H68NO9P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-33(37)44-32(30-43-45(39,40)42-27-26-35)29-41-34(38)28-31(36)24-22-20-18-16-12-10-8-6-4-2/h31-32,36H,3-30,35H2,1-2H3,(H,39,40)/t31?,32-/m1/s1

> <INCHI_KEY>
HQPFGUQXBOSJKR-IADGFXSZSA-N

> <FORMULA>
C34H68NO9P

> <MOLECULAR_WEIGHT>
665.89

> <EXACT_MASS>
665.463169772

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.75369865788264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(3-hydroxytetradecanoyl)oxy]-2-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
7.886398296702925

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.00011509166211

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136232716

> <JCHEM_PKA_STRONGEST_BASIC>
9.999924995252952

> <JCHEM_POLAR_SURFACE_AREA>
154.60999999999999

> <JCHEM_REFRACTIVITY>
178.7164

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(3-hydroxytetradecanoyl)oxy]-2-(pentadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
