
  Mrv0541 08141218052D          

 32 31  0  0  0  0            999 V2000
    8.4784    5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310    6.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6526    6.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    5.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0742    5.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7432    5.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4958    5.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1647    5.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9174    5.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5863    5.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3389    5.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7605    5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4295    4.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1821    5.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8511    4.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2064    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1089    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6942    4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0253    4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6037    5.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9590    3.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8615    6.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6873    5.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6330    3.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5986    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7848    3.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4468    4.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2727    4.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1158    4.2674    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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 23  2  0  0  0  0
 29 19  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001553

> <DATABASE_NAME>
M2MDB

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

> <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)

> <INCHI_KEY>
KIHAGWUUUHJRMS-UHFFFAOYSA-N

> <FORMULA>
C23H48NO7P

> <MOLECULAR_WEIGHT>
481.6035

> <EXACT_MASS>
481.316839407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.67228258238916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[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>
14.579269652388973

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
126.61449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
