DHG
  Mrv0541 02241213342D          

 29 28  0  0  0  0            999 V2000
    0.4956   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   -0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8950   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6344   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    0.0341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8688    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    0.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    0.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871   -0.2403    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.8265   -0.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391   -0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -0.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  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
 16 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 24  2  0  0  0  0
 24 22  1  6  0  0  0
 24 23  1  1  0  0  0
 24 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
M  END
> <DATABASE_ID>
DB07657

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC)(CO[P@](O)(=O)OCCO)NC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1

> <INCHI_KEY>
SLLQAGCLXXPCKZ-LJQANCHMSA-N

> <FORMULA>
C20H42NO6P

> <MOLECULAR_WEIGHT>
423.5243

> <EXACT_MASS>
423.274974593

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999919668094762

> <JCHEM_AVERAGE_POLARIZABILITY>
48.97915402368134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R)-2-dodecanamidohexyl]oxy}(2-hydroxyethoxy)phosphinic acid

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.597466986666667

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.045170650634272

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9054405576855085

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0003389282786201

> <JCHEM_POLAR_SURFACE_AREA>
105.09000000000002

> <JCHEM_REFRACTIVITY>
111.48309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07657

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER

$$$$