Mrv1572004261619492D          

 51 50  0  0  1  0            999 V2000
   26.1118   -6.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   -5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   -4.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   -4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   -2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8237    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    7.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381    6.3493    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394   -2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   -0.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    2.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 32 29  2  0  0  0  0
 33 31  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 37  2  0  0  0  0
 42 32  1  0  0  0  0
 42 34  1  0  0  0  0
 43 33  1  0  0  0  0
 44 35  1  0  0  0  0
 36 45  1  6  0  0  0
 45 37  1  0  0  0  0
 46 40  1  0  0  0  0
 46 41  2  0  0  0  0
 46 43  1  0  0  0  0
 46 44  1  0  0  0  0
 47 16  1  0  0  0  0
 48 17  1  0  0  0  0
 49 29  1  0  0  0  0
 50 32  1  0  0  0  0
 36 51  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040210

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCC\C([H])=C(/[H])OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H72NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h16-17,29,32,36H,3-15,18-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b17-16+,32-29+/t36-/m1/s1

> <INCHI_KEY>
IOHZRULUOZSNIU-XLMPCMRWSA-N

> <FORMULA>
C37H72NO7P

> <MOLECULAR_WEIGHT>
673.957

> <EXACT_MASS>
673.50464066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.90176847707171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
10.48176834344991

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
192.45900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-2-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(P-18:1(9Z)/14:0)

$$$$