
  Mrv0541 08141218032D          

 30 29  0  0  0  0            999 V2000
   -2.0033   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    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
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   11.1592   -3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9842   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -2.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.3809    0.0000 H   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  2  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
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
M  CHG  2  22   1  23  -1
M  RAD  2  20   3  22   2
M  END
> <DATABASE_ID>
M2MDB001524

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCC(=[O+])OCC(O)COP([O-])(=O)OCC[N]

> <INCHI_IDENTIFIER>
InChI=1S/C19H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h7-8,18,21H,2-6,9-17H2,1H3,(H,23,24)/q+1/p-1/b8-7+

> <INCHI_KEY>
OYQMBAUDNLREGY-BQYQJAHWSA-M

> <FORMULA>
C19H35NO7P

> <MOLECULAR_WEIGHT>
420.4575

> <EXACT_MASS>
420.215113991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.28077468626613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(2-hydroxy-3-{[(7E)-1-(λ³-oxidanyliumylidene)tetradec-7-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
2.4037946781875563

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.34852261895492

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8871345027375703

> <JCHEM_PKA_STRONGEST_BASIC>
-3.538319999029481

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
106.68329999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(2-hydroxy-3-{[(7E)-1-(λ³-oxidanyliumylidene)tetradec-7-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene

> <JCHEM_VEBER_RULE>
0

$$$$
