Mrv1572004261614472D          

 70 69  0  0  1  0            999 V2000
   32.5716    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7150    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7150    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4295    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4295    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7150    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7150    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   10.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1730    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716    3.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    3.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    5.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.1440    5.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.4295    8.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716    8.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    8.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    8.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    5.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  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  2  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 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  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
 40 38  1  0  0  0  0
 42 41  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 40  1  0  0  0  0
 48 41  1  0  0  0  0
 49 46  2  0  0  0  0
 50 47  2  0  0  0  0
 53 43  1  0  0  0  0
 53 46  1  0  0  0  0
 54 42  1  0  0  0  0
 55 44  1  0  0  0  0
 45 56  1  6  0  0  0
 56 47  1  0  0  0  0
 57 51  1  0  0  0  0
 57 52  2  0  0  0  0
 57 54  1  0  0  0  0
 57 55  1  0  0  0  0
 58  5  1  0  0  0  0
 59  7  1  0  0  0  0
 60 11  1  0  0  0  0
 61 13  1  0  0  0  0
 62 17  1  0  0  0  0
 63 19  1  0  0  0  0
 64 22  1  0  0  0  0
 65 24  1  0  0  0  0
 66 27  1  0  0  0  0
 67 29  1  0  0  0  0
 68 33  1  0  0  0  0
 69 35  1  0  0  0  0
 45 70  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM039009

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])CCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11+,19-17+,24-22+,29-27-,35-33+/t45-/m1/s1

> <INCHI_KEY>
IJBIDDAZNYQSCP-YXLPITDXSA-N

> <FORMULA>
C47H82NO8P

> <MOLECULAR_WEIGHT>
820.146

> <EXACT_MASS>
819.577805602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
99.75077566251663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(4E,7Z,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-(icosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
12.725072069136754

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136539155

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
243.71350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(4E,7Z,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-(icosanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:0)

$$$$