m1112
  Mrv1572012151519592D          

 48 47  0  0  1  0            999 V2000
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   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
    9.5028   -5.5010    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
  2  6  1  0  0  0  0
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  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003914

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H72NO9P/c1-4-5-6-7-15-19-22-25-33(38)29-36(40)46-34(31-45-47(41,42)44-28-27-37)30-43-35(39)26-23-20-17-14-12-10-8-9-11-13-16-18-21-24-32(2)3/h32-34,38H,4-31,37H2,1-3H3,(H,41,42)/t33?,34-/m1/s1

> <INCHI_KEY>
MCKRUZBUKNWDHG-MUADHRSZSA-N

> <FORMULA>
C36H72NO9P

> <MOLECULAR_WEIGHT>
693.944

> <EXACT_MASS>
693.4944699

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
83.31694444295684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
8.61798605803627

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000097951546987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003132175717

> <JCHEM_PKA_STRONGEST_BASIC>
9.999924995081619

> <JCHEM_POLAR_SURFACE_AREA>
154.60999999999999

> <JCHEM_REFRACTIVITY>
187.86600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
