Mrv1652306231722392D          

 34 31  0  0  0  0            999 V2000
   -9.9984   -0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3203   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5743   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8962   -0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1502   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4721   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    0.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690    1.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483   -1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -1.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6547    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3238    0.0000 F   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
 21 22  1  0  0  0  0
 22 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
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13290

> <DATABASE_NAME>
drugbank

> <SMILES>
F.F.CCCCCCCCCCCCCCCCCCN(CCO)CCCN(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C27H58N2O3.2FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28(22-25-30)20-18-21-29(23-26-31)24-27-32;;/h30-32H,2-27H2,1H3;2*1H

> <INCHI_KEY>
ZVVSSOQAYNYNPP-UHFFFAOYSA-N

> <FORMULA>
C27H60F2N2O3

> <MOLECULAR_WEIGHT>
498.785

> <EXACT_MASS>
498.457200126

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
61.93530147990715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3-[bis(2-hydroxyethyl)amino]propyl}(octadecyl)amino)ethan-1-ol dihydrofluoride

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
5.746328015666665

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.5932366656696

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.116001741584675

> <JCHEM_PKA_STRONGEST_BASIC>
9.719543913012268

> <JCHEM_POLAR_SURFACE_AREA>
67.17

> <JCHEM_REFRACTIVITY>
140.03709999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({3-[bis(2-hydroxyethyl)amino]propyl}(octadecyl)amino)ethanol dihydrofluoride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13290

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Olaflur

> <SYNONYMS>
Olaflur

$$$$