Mrv0541 05031421522D          

 31 30  0  0  1  0            999 V2000
    2.5855    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    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
    7.5868    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -5.3921    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3000    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -2.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7289    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -3.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.9171    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  2  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  1  0  0  0  0
 19 29  1  6  0  0  0
 29 21  1  0  0  0  0
 30 17  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 19 31  1  6  0  0  0
M  CHG  2  22   1  26  -1
M  END
> <DATABASE_ID>
DB03827

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCP([O-])(=O)OCC[N+](C)(C)C)(COC(=O)CCCCC)OC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m0/s1

> <INCHI_KEY>
BRTDPJPTKQNAET-IBGZPJMESA-N

> <FORMULA>
C21H42NO7P

> <MOLECULAR_WEIGHT>
451.5344

> <EXACT_MASS>
451.269889215

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8727911125226981e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
50.3148857928097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylazaniumyl)ethyl [(3S)-3,4-bis(hexanoyloxy)butyl]phosphonate

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.5285738698050788

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2724901572644067

> <JCHEM_PKA_STRONGEST_BASIC>
-6.741521936087601

> <JCHEM_POLAR_SURFACE_AREA>
101.96000000000001

> <JCHEM_REFRACTIVITY>
126.87809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03827

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine

$$$$