m1709
  Mrv1572012151520292D          

 54 55  0  0  1  0            999 V2000
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   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
    9.5028   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5040   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -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>
M2MDB006699

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC1CC1CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCC1CC1CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H82NO8P/c1-3-5-7-19-25-37-33-39(37)27-21-15-11-9-13-17-23-29-42(45)49-35-41(36-51-53(47,48)50-32-31-44)52-43(46)30-24-18-14-10-12-16-22-28-40-34-38(40)26-20-8-6-4-2/h37-41H,3-36,44H2,1-2H3,(H,47,48)/t37?,38?,39?,40?,41-/m1/s1

> <INCHI_KEY>
MSNPOXZWTBGBJR-CXZGRVSASA-N

> <FORMULA>
C43H82NO8P

> <MOLECULAR_WEIGHT>
772.102

> <EXACT_MASS>
771.577805602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
94.81012904351412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2,3-bis({[10-(2-hexylcyclopropyl)decanoyl]oxy})propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.45

> <JCHEM_LOGP>
11.560677269136756

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
214.79590000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2,3-bis({[10-(2-hexylcyclopropyl)decanoyl]oxy})propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
