Mrv1572004261611322D          

 67 66  0  0  0  0            999 V2000
   23.8578  -12.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987  -10.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717  -10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723  -10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868  -10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842  -10.0322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.5710   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -7.5868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.4276   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -7.1743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   -9.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157   -9.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   -8.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012   -6.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   -7.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   -5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   -8.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -7.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999  -10.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -8.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -5.9368    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  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41 38  2  0  0  0  0
 42 40  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 39  1  0  0  0  0
 47  3  1  0  0  0  0
 47  4  1  0  0  0  0
 47  5  1  0  0  0  0
 47 40  1  0  0  0  0
 48 46  2  0  0  0  0
 51 41  1  0  0  0  0
 51 45  1  0  0  0  0
 52 43  1  0  0  0  0
 52 46  1  0  0  0  0
 53 42  1  0  0  0  0
 54 44  1  0  0  0  0
 55 49  2  0  0  0  0
 55 50  1  0  0  0  0
 55 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 14  1  0  0  0  0
 57 16  1  0  0  0  0
 58 20  1  0  0  0  0
 59 22  1  0  0  0  0
 60 24  1  0  0  0  0
 61 25  1  0  0  0  0
 62 27  1  0  0  0  0
 63 29  1  0  0  0  0
 64 33  1  0  0  0  0
 65 35  1  0  0  0  0
 66 38  1  0  0  0  0
 67 41  1  0  0  0  0
M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM038005

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C([H])=C(/[H])CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,33,35,38,41,45H,6-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b16-14+,22-20+,25-24+,29-27+,35-33+,41-38+

> <INCHI_KEY>
UXEPKPPWMGCZKG-BLFUNAJLSA-N

> <FORMULA>
C46H82NO7P

> <MOLECULAR_WEIGHT>
792.136

> <EXACT_MASS>
791.582890982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.75003597678432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(1E)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
9.364374726861588

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.855078780236115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757879949117448

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
249.39260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(1E)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-16:0)

$$$$