Mrv1909 12152020022D          

 21 22  0  0  1  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16324

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC[C@@](C)(CO)NC1=NC(N)=NC2=C1N=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m0/s1

> <INCHI_KEY>
HTCJUBZBSJQWBW-AWEZNQCLSA-N

> <FORMULA>
C14H20FN5O

> <MOLECULAR_WEIGHT>
293.346

> <EXACT_MASS>
293.165188447

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003294780496117952

> <JCHEM_AVERAGE_POLARIZABILITY>
30.509090515348937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl}amino)-2-methylhexan-1-ol

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.071747504666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.29163535362203

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.637319882587308

> <JCHEM_PKA_STRONGEST_BASIC>
3.288368647332535

> <JCHEM_POLAR_SURFACE_AREA>
96.95

> <JCHEM_REFRACTIVITY>
80.71699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16324

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Selgantolimod

> <SYNONYMS>
Selgantolimod

$$$$