Mrv0541 02241201402D          

 31 30  0  0  1  0            999 V2000
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   22.1956   -7.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5204   -6.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5458   -7.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8453   -7.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6687   -7.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2209   -6.6927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.8311   -6.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8960   -6.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5711   -6.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2462   -6.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9214   -6.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7833   -7.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8096   -8.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9543   -8.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9543   -9.0995    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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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  6  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0091396

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1

> <INCHI_KEY>
CKPBBEOJHAPPBT-HXUWFJFHSA-N

> <FORMULA>
C21H44NO7P

> <MOLECULAR_WEIGHT>
453.5503

> <EXACT_MASS>
453.285539279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.228523233942056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.5298614553270102

> <ALOGPS_LOGS>
-5.25

> <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>
117.41249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(hexadecanoyloxy)-3-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0091396

> <GENERIC_NAME>
LysoPE(0:0/16:0)

$$$$