Mrv0541 02241201402D          

 30 29  0  0  1  0            999 V2000
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   25.1203   -6.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.4450   -6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4709   -6.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7696   -6.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5933   -7.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1462   -6.5768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7564   -5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5361   -7.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8215   -6.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4969   -6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1722   -6.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3048   -7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0196   -8.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8784   -8.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011472

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(23)28-19(17-22)18-27-29(24,25)26-16-15-21/h19,22H,2-18,21H2,1H3,(H,24,25)/t19-/m1/s1

> <INCHI_KEY>
GIUNBNKDUHWVHI-LJQANCHMSA-N

> <FORMULA>
C20H42NO7P

> <MOLECULAR_WEIGHT>
439.5237

> <EXACT_MASS>
439.269889215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.130093134340925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.0852927903270095

> <ALOGPS_LOGS>
-5.02

> <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>
112.81149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011472

> <GENERIC_NAME>
LysoPE(0:0/15:0)

$$$$