Mrv0541 05041406462D          

 29 28  0  0  0  0            999 V2000
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1749   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624   -3.9849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.7612   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3171   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -3.9849    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 28 18  1  0  0  0  0
 29 24  2  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
DB01707

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/p+1

> <INCHI_KEY>
BWKILASWCLJPBO-UHFFFAOYSA-O

> <FORMULA>
C20H43NO7P

> <MOLECULAR_WEIGHT>
440.5317

> <EXACT_MASS>
440.277714247

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.946041846811468e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
49.539108617168196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(dodecanoyloxy)-2-hydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.5855321831384124

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411612

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844777

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
124.99139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01707

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Alfa-Lysophosphatidylcholine, Lauroyl

$$$$