m1044
  Mrv1572012151519512D          

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   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
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   17.4675   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003846

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H68NO8P/c1-4-5-6-7-15-19-22-25-33(36)40-29-32(30-42-44(38,39)41-28-27-35)43-34(37)26-23-20-17-14-12-10-8-9-11-13-16-18-21-24-31(2)3/h31-32H,4-30,35H2,1-3H3,(H,38,39)/t32-/m1/s1

> <INCHI_KEY>
COJNBTQJABHMQX-JGCGQSQUSA-N

> <FORMULA>
C34H68NO8P

> <MOLECULAR_WEIGHT>
649.891

> <EXACT_MASS>
649.468255152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.69756483813737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(decanoyloxy)-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
8.95965979547009

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
177.1485

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-(decanoyloxy)-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
