m146
  Mrv1572012151513442D          

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   16.6440   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2157   -5.5010    0.0000 C   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
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    4.6134   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB001992

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC1CC1CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H66NO8P/c1-3-5-7-9-10-15-19-23-33(36)40-28-32(29-42-44(38,39)41-26-25-35)43-34(37)24-20-16-12-11-14-18-22-31-27-30(31)21-17-13-8-6-4-2/h30-32H,3-29,35H2,1-2H3,(H,38,39)/t30?,31?,32-/m1/s1

> <INCHI_KEY>
FQGSGJTVHGRGES-DQZOQLMQSA-N

> <FORMULA>
C34H66NO8P

> <MOLECULAR_WEIGHT>
647.875

> <EXACT_MASS>
647.452605087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.45461171867854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(decanoyloxy)-2-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.338384324136756

> <ALOGPS_LOGS>
-6.76

> <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>
175.2939

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-(decanoyloxy)-2-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
