m1691
  Mrv1572012151520272D          

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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
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M  END
> <DATABASE_ID>
M2MDB006681

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H70NO8P/c1-3-5-7-9-10-11-12-13-14-17-22-26-36(39)45-34(31-44-46(40,41)43-28-27-37)30-42-35(38)25-21-18-15-16-20-24-33-29-32(33)23-19-8-6-4-2/h32-34H,3-31,37H2,1-2H3,(H,40,41)/t32?,33?,34-/m1/s1

> <INCHI_KEY>
XTSARBXVLCPGHZ-NGYOKKRJSA-N

> <FORMULA>
C36H70NO8P

> <MOLECULAR_WEIGHT>
675.929

> <EXACT_MASS>
675.483905216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.21937609977223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.44

> <JCHEM_LOGP>
9.227521654136755

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
184.49589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.75e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
