Mrv0541 02231216052D          

 35 34  0  0  1  0            999 V2000
   14.1355   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960   -8.1612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.7105   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394   -8.5737    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   28.7269   -9.2881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.5519   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539   -8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973   -8.5737    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   32.7118   -8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4098   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5848   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960   -7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815   -6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815   -6.0987    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  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  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
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  2  0  0  0  0
 22 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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 19 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  CHG  2  23  -1  28   1
M  END
> <DATABASE_ID>
DB02261

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCOC[C@H](CO[P@@]([O-])(=O)OCC[N+](C)(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1

> <INCHI_KEY>
HVAUUPRFYPCOCA-AREMUKBSSA-N

> <FORMULA>
C26H54NO7P

> <MOLECULAR_WEIGHT>
523.6832

> <EXACT_MASS>
523.363789599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.162384751291384e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
62.860812259498246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.014663483194923

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607605084155

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140951302162491

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
151.67059999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02261

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02559

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Platelet Activating Factor

> <SYNONYMS>
1-hexadecyl-2-acetyl-glycero-3-phosphocholine; Blood platelet-activating factor; PAF; PAF 16; PAF acether; Platelet-activating factor

$$$$