
  Mrv0541 10241215422D          

 54 54  0  0  1  0            999 V2000
   31.7249   -7.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -6.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -6.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -7.1151    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.9789   -7.1151    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   32.3289   -7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -8.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   -9.1776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7249   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960  -10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5815   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1526   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4381   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7237   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0092   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2947   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8658   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1513   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4368   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7224   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0079   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2934   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5789   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684   -8.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5828   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2973   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0118   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7262   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4407   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1552   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8697   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5841   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4091   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1236   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8381   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5525   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2670   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9815   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6960   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105   -5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105   -5.0526    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   30.2960   -6.2901    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
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 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
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  CHG  2   6  -1  53  -1
M  END
> <DATABASE_ID>
M2MDB004017

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC1CC1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO10P/c1-4-5-6-22-27-36-31-37(36)28-23-18-16-20-25-30-41(45)53-38(33-51-54(48,49)52-34-39(43)42(46)47)32-50-40(44)29-24-19-15-13-11-9-7-8-10-12-14-17-21-26-35(2)3/h35-39H,4-34,43H2,1-3H3,(H,46,47)(H,48,49)/p-2/t36?,37?,38-,39?/m1/s1

> <INCHI_KEY>
CVWYUKXVTKVQFP-ZXMRSIAPSA-L

> <FORMULA>
C42H78NO10P

> <MOLECULAR_WEIGHT>
788.0432

> <EXACT_MASS>
787.536334233

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
93.42562120461362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate

> <ALOGPS_LOGP>
7.81

> <JCHEM_LOGP>
10.335406816899276

> <ALOGPS_LOGS>
-7.21

> <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>
222.99380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
