Mrv2304 05042300392D          

 29 28  0  0  0  0            999 V2000
   -0.5743    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3184    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
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    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
    9.4283   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -2.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5552   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -2.5559    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.7151   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881   -1.8414    0.0000 C   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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  2  21  -1  26   1
M  END
> <DATABASE_ID>
DB17750

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23-21-24(2,3)4/h12-13H,5-11,14-23H2,1-4H3/b13-12-

> <INCHI_KEY>
SLVOKEOPLJCHCQ-SEYXRHQNSA-N

> <FORMULA>
C23H48NO4P

> <MOLECULAR_WEIGHT>
433.614

> <EXACT_MASS>
433.332096028

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9869982589432899

> <JCHEM_AVERAGE_POLARIZABILITY>
53.22381196552573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-octadec-9-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate

> <JCHEM_LOGP>
2.7780641965282538

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
58.59

> <JCHEM_REFRACTIVITY>
135.83169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-octadec-9-en-1-yl 2-(trimethylammonio)ethyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17750

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oleylphosphocholine

> <SYNONYMS>
Cis-9-octadecenylphosphocholine; Ethanaminium, 2-((hydroxy((9z)-9-octadecen-1-yloxy)phosphinyl)oxy)-n,n,n-trimethyl-, inner salt; Ethanaminium, 2-((hydroxy(9-octadecenyloxy)phosphinyl)oxy)-n,n,n-trimethyl-, inner salt, (z)-; Oleyl phosphocholine

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