m1105
  Mrv1572012151519582D          

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   16.6440   -4.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7875   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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M  END
> <DATABASE_ID>
M2MDB003907

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H66NO9P/c1-3-5-7-12-17-21-31(36)26-34(38)44-32(28-43-45(39,40)42-24-23-35)27-41-33(37)22-18-14-11-9-10-13-16-20-30-25-29(30)19-15-8-6-4-2/h29-32,36H,3-28,35H2,1-2H3,(H,39,40)/t29?,30?,31?,32-/m1/s1

> <INCHI_KEY>
PPBDIUYGXNAVEN-KIHBOBKYSA-N

> <FORMULA>
C34H66NO9P

> <MOLECULAR_WEIGHT>
663.874

> <EXACT_MASS>
663.447519707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.0489185459256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
7.107573256702938

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.00009795155146

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003132175717

> <JCHEM_PKA_STRONGEST_BASIC>
9.999924995081619

> <JCHEM_POLAR_SURFACE_AREA>
154.60999999999999

> <JCHEM_REFRACTIVITY>
176.80940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
