m178
  Mrv1572012151513442D          

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   10.2170   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB002024

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-12-10-8-6-4-2/h13-14,34H,3-12,15-33,37H2,1-2H3,(H,40,41)/b14-13-/t34-/m1/s1

> <INCHI_KEY>
YXXLWTXKSOVJOY-YAGQSAGLSA-N

> <FORMULA>
C36H70NO8P

> <MOLECULAR_WEIGHT>
675.929

> <EXACT_MASS>
675.483905216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.62661838119166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(dodecanoyloxy)-3-[(12Z)-nonadec-12-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
9.644425037470088

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
187.51950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(dodecanoyloxy)-3-[(12Z)-nonadec-12-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
