
  Mrv0541 10241215422D          

 56 56  0  0  1  0            999 V2000
   32.9624   -7.8296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9624   -7.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -7.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -7.8296    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   35.2164   -7.8296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   33.5664   -7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.8921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.9624  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8190   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1046  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3901   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6756  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9612   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2467  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5322   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8177  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1033   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3888  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6743   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9599  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2454   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5309  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8164   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914  -10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8203  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5348   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2493  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9637   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6782  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3927   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1072  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8216   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5361  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2506   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0756   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7900  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5045   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2190  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9335   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6479  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3624   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -5.7671    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   31.5335   -7.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 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 31  1  0  0  0  0
 30 32  1  0  0  0  0
 10 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  CHG  2   6  -1  55  -1
M  END
> <DATABASE_ID>
M2MDB004019

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC1CC1CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO10P/c1-4-5-6-24-29-38-33-39(38)30-25-20-16-14-18-22-27-32-43(47)55-40(35-53-56(50,51)54-36-41(45)44(48)49)34-52-42(46)31-26-21-17-13-11-9-7-8-10-12-15-19-23-28-37(2)3/h37-41H,4-36,45H2,1-3H3,(H,48,49)(H,50,51)/p-2/t38?,39?,40-,41?/m1/s1

> <INCHI_KEY>
AYKOVCVPEIUPCM-JIGNOSLQSA-L

> <FORMULA>
C44H82NO10P

> <MOLECULAR_WEIGHT>
816.0963

> <EXACT_MASS>
815.567634361

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
97.58717733896276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate

> <ALOGPS_LOGP>
8.10

> <JCHEM_LOGP>
11.224544146899273

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.17839601565545

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787514

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
177.34

> <JCHEM_REFRACTIVITY>
232.19580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
