
  Mrv0541 10101207462D          

 24 23  0  0  0  0            999 V2000
   -4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7750    0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7750    2.2539    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 14 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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  CHG  2  22  -1  23  -1
M  END
> <DATABASE_ID>
M2MDB001667

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22/h9-10H,2-8,11-17H2,1H3,(H2,20,21,22)/p-2/b10-9-

> <INCHI_KEY>
VHHMNNRGNQWMKU-KTKRTIGZSA-L

> <FORMULA>
C18H33O5P

> <MOLECULAR_WEIGHT>
360.4254

> <EXACT_MASS>
360.206560678

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.02517730429497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(9Z)-octadec-9-enoyloxy]phosphonate

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
6.129933305333334

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.269641390864118

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2343681146728933

> <JCHEM_PKA_STRONGEST_BASIC>
-7.424671212634207

> <JCHEM_POLAR_SURFACE_AREA>
89.49000000000001

> <JCHEM_REFRACTIVITY>
96.31849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-octadec-9-enoyloxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$
