
  Mrv0541 10241215472D          

 53 53  0  0  0  0            999 V2000
   31.7249   -3.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -4.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -6.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -7.1151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.9789   -7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   -7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960  -10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5815   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1526   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4381   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7237   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0092   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2947   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8658   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1513   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4368   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7224   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0079   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2934   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5789   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684   -8.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5828   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2973   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0118   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7262   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4407   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1552   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8697   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5841   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4091   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1236   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8381   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5525   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2670   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9815   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6960   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 41 42  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004113

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC1CC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C42H81O10P/c1-4-5-6-22-27-37-31-38(37)28-23-18-16-20-25-30-42(46)52-40(35-51-53(47,48)50-33-39(44)32-43)34-49-41(45)29-24-19-15-13-11-9-7-8-10-12-14-17-21-26-36(2)3/h36-40,43-44H,4-35H2,1-3H3,(H,47,48)

> <INCHI_KEY>
PLDSGIMTTTZWJZ-UHFFFAOYSA-N

> <FORMULA>
C42H81O10P

> <MOLECULAR_WEIGHT>
777.0603

> <EXACT_MASS>
776.556735324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
94.64153455668334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)(2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
11.778951570666667

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
211.75350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
