m1039
  Mrv1572012151519512D          

 46 46  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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   20.0590   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3443   -4.8487    0.0000 O   0  0  0  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
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   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
   15.2157   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.4675   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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   14.6110   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8969   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1840   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3275   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -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
  2 14  1  1  0  0  0
  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
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003841

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H66NO9P/c1-3-5-7-12-17-21-31(36)26-34(38)41-27-32(28-43-45(39,40)42-24-23-35)44-33(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>
FXOPKIBKUDDLMS-KIHBOBKYSA-N

> <FORMULA>
C34H66NO9P

> <MOLECULAR_WEIGHT>
663.874

> <EXACT_MASS>
663.447519707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.47425215173038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
7.107573256702926

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000115091666583

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136232716

> <JCHEM_PKA_STRONGEST_BASIC>
9.999924995252952

> <JCHEM_POLAR_SURFACE_AREA>
154.60999999999999

> <JCHEM_REFRACTIVITY>
176.8094

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
