m179
  Mrv1572012151513442D          

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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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M  END
> <DATABASE_ID>
M2MDB002025

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H66NO8P/c1-3-5-7-9-10-16-20-24-34(37)43-32(29-42-44(38,39)41-26-25-35)28-40-33(36)23-19-15-12-11-14-18-22-31-27-30(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>
FTPWRSRMQVYWMO-DQZOQLMQSA-N

> <FORMULA>
C34H66NO8P

> <MOLECULAR_WEIGHT>
647.875

> <EXACT_MASS>
647.452605087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.47161024741925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.01

> <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>
175.29390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
