Mrv1572004261609082D          

 49 48  0  0  0  0            999 V2000
   25.3973   -5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   -4.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   -4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   -2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -0.3316    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.8237    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    0.9868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.6815    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    1.8118    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    2.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 32  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 31  1  0  0  0  0
 39  3  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 32  1  0  0  0  0
 40 38  2  0  0  0  0
 43 33  1  0  0  0  0
 43 37  1  0  0  0  0
 44 35  1  0  0  0  0
 44 38  1  0  0  0  0
 45 34  1  0  0  0  0
 46 36  1  0  0  0  0
 47 41  2  0  0  0  0
 47 42  1  0  0  0  0
 47 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 30  1  0  0  0  0
 49 33  1  0  0  0  0
M  CHG  2  39   1  42  -1
M  END
> <DATABASE_ID>
CHEM037218

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C(CCCCCCCCCCCCCC)=C([H])OC(COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H76NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-37(36-46-47(41,42)45-34-32-39(3,4)5)35-44-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h30,33,37H,6-29,31-32,34-36H2,1-5H3/b33-30+

> <INCHI_KEY>
JCYQQPUPIWZLSG-KKYHWDRJSA-N

> <FORMULA>
C38H76NO7P

> <MOLECULAR_WEIGHT>
690.0

> <EXACT_MASS>
689.535940789

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.63790881595742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(1E)-hexadec-1-en-1-yloxy]-3-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
7.617433690194922

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
207.00160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(1E)-hexadec-1-en-1-yloxy]-3-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(14:0/P-16:0)

$$$$