m1706
  Mrv1572012151520282D          

 51 51  0  0  1  0            999 V2000
   19.3839   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7088   -5.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0337   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0590   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3586   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1819   -6.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7340   -5.5239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3443   -4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238   -6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4092   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0843   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7594   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4345   -5.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2965   -6.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -4.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9299   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2157   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.0734   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3593   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.0746   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   17.4675   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4675   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7534   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0392   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3251   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6110   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8969   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1828   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7545   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2155   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5013   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7872   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0731   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 15  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  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
 18 19  1  0  0  0  0
 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 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
 33 34  1  0  0  0  0
 35  6  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006696

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO8P/c1-3-5-7-9-10-11-12-13-14-15-18-22-26-30-40(43)49-38(35-48-50(44,45)47-32-31-41)34-46-39(42)29-25-21-19-16-17-20-24-28-37-33-36(37)27-23-8-6-4-2/h11-12,36-38H,3-10,13-35,41H2,1-2H3,(H,44,45)/b12-11-/t36?,37?,38-/m1/s1

> <INCHI_KEY>
PQBPCOAIEVKXMV-YTIQTBINSA-N

> <FORMULA>
C40H76NO8P

> <MOLECULAR_WEIGHT>
730.021

> <EXACT_MASS>
729.530855409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.10033048905211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.27

> <JCHEM_LOGP>
10.64387465747009

> <ALOGPS_LOGS>
-7.15

> <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>
204.01650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
