Mrv0541 02231218172D          

 22 23  0  0  0  0            999 V2000
    9.5094   -2.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06623

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)NC1=C(N)N=C(NCC2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)

> <INCHI_KEY>
JUUFBMODXQKSTD-UHFFFAOYSA-N

> <FORMULA>
C15H17FN4O2

> <MOLECULAR_WEIGHT>
304.3195

> <EXACT_MASS>
304.133554013

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9694771467613529

> <JCHEM_AVERAGE_POLARIZABILITY>
31.366693689044997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-(2-amino-6-{[(4-fluorophenyl)methyl]amino}pyridin-3-yl)carbamate

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.669325134

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896985725687193

> <JCHEM_PKA_STRONGEST_BASIC>
7.502075337266869

> <JCHEM_POLAR_SURFACE_AREA>
89.27

> <JCHEM_REFRACTIVITY>
85.4865

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06623

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Flupirtine

> <SYNONYMS>
Flupirtine; Flupirtino; Flupirtinum

> <INTERNATIONAL_BRANDS>
Awegal; Effirma; Efiret; Katadolon; Metanor; Trancolong

> <SALTS>
Flupirtine gluconate; Flupirtine maleate

$$$$