
  Mrv0541 08141218052D          

 28 27  0  0  0  0            999 V2000
    6.0086    4.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713    4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877    4.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8414    4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041    4.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2579    3.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743    3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4370    4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0907    3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8534    3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8266    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1728    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7952    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3400    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6862    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2698    3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5893    2.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5579    4.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3788    4.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2532    2.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2596    3.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4101    2.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1027    3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9236    3.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7564    2.7771    0.0000 P   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 25 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001549

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)

> <INCHI_KEY>
DDUZNLUWXLYPCP-UHFFFAOYSA-N

> <FORMULA>
C19H40NO7P

> <MOLECULAR_WEIGHT>
425.4972

> <EXACT_MASS>
425.254239151

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.06298127800163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.64072412532701

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388973

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
108.21049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(3-hydroxy-2-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
