Mrv1572004261623502D          

 58 57  0  0  1  0            999 V2000
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   -9.2664   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0690   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7387   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8809   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1664   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1651   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -4.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -8.4927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    2.0546   -7.0638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8796   -7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4532   -6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8822   -4.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7362   -4.1763    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
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 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 19  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
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
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 39 37  1  0  0  0  0
 41 40  1  0  0  0  0
 43 42  1  0  0  0  0
 44 38  1  0  0  0  0
 44 43  1  0  0  0  0
 45 39  1  0  0  0  0
 43 46  1  6  0  0  0
 46 45  2  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
 44 48  1  1  0  0  0
 45 49  1  4  0  0  0
 52 41  1  0  0  0  0
 53 42  1  0  0  0  0
 54 50  1  0  0  0  0
 54 51  2  0  0  0  0
 54 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 20  1  0  0  0  0
 56 21  1  0  0  0  0
 43 57  1  6  0  0  0
 44 58  1  6  0  0  0
M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM040627

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(O)=N[C@@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)[C@]([H])(O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,43-44,48H,6-19,22-42H2,1-5H3,(H-,46,49,50,51)/b21-20+/t43-,44+/m0/s1

> <INCHI_KEY>
DLCISSOZWVGBGP-MTQQDSJXSA-N

> <FORMULA>
C45H91N2O6P

> <MOLECULAR_WEIGHT>
787.205

> <EXACT_MASS>
786.661475656

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
101.3958006186582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadecyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
11.047897714071475

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.873638701782214

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7471609824849272

> <JCHEM_PKA_STRONGEST_BASIC>
3.0523225552641358

> <JCHEM_POLAR_SURFACE_AREA>
111.41000000000003

> <JCHEM_REFRACTIVITY>
242.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadecyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
SM(d18:0/22:1(13Z))

$$$$