m1073
  Mrv1572012151519552D          

 48 48  0  0  1  0            999 V2000
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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>
M2MDB003875

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CC(O)CCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H70NO9P/c1-3-5-7-9-10-11-12-15-19-23-33(38)28-36(40)43-29-34(30-45-47(41,42)44-26-25-37)46-35(39)24-20-16-13-14-18-22-32-27-31(32)21-17-8-6-4-2/h31-34,38H,3-30,37H2,1-2H3,(H,41,42)/t31?,32?,33?,34-/m1/s1

> <INCHI_KEY>
QXBIQNUJSMQJHA-NQLXYCMNSA-N

> <FORMULA>
C36H70NO9P

> <MOLECULAR_WEIGHT>
691.928

> <EXACT_MASS>
691.478819836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
82.62694154168801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxytetradecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.996710586702927

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.00011509166211

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136232716

> <JCHEM_PKA_STRONGEST_BASIC>
9.999924995252952

> <JCHEM_POLAR_SURFACE_AREA>
154.60999999999999

> <JCHEM_REFRACTIVITY>
186.0114

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxytetradecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
