Mrv0541 02241201202D          

 33 32  0  0  1  0            999 V2000
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   20.5848   -3.3797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9097   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9350   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2345   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0580   -4.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6101   -2.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2204   -2.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9999   -3.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2852   -2.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9603   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6355   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3106   -2.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1725   -4.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119   -4.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6264   -4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3408   -4.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4843   -4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988   -4.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9132   -4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6277   -4.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3435   -4.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3435   -5.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  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
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  2 14  1  1  0  0  0
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 27 26  1  0  0  0  0
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 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
  6 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011129

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1

> <INCHI_KEY>
KIHAGWUUUHJRMS-JOCHJYFZSA-N

> <FORMULA>
C23H48NO7P

> <MOLECULAR_WEIGHT>
481.6035

> <EXACT_MASS>
481.316839407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.554014981328024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.418998785327011

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
126.61449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011129

> <GENERIC_NAME>
LysoPE(0:0/18:0)

$$$$