m169
  Mrv1572012151513442D          

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   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
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   12.3593   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1061   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6122   -6.6925    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>
M2MDB002015

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H64NO8P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-17-12-10-8-6-4-2/h13-14,31H,3-12,15-30,34H2,1-2H3,(H,37,38)/b14-13-/t31-/m1/s1

> <INCHI_KEY>
FNGLJQNZSXEYIG-LLDSFBTISA-N

> <FORMULA>
C33H64NO8P

> <MOLECULAR_WEIGHT>
633.848

> <EXACT_MASS>
633.436955023

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.87952719985739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(dodecanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
8.310719042470089

> <ALOGPS_LOGS>
-6.49

> <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>
173.7165

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(dodecanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
