Mrv1652302241718342D          

 35 35  0  0  1  0            999 V2000
   -4.8389    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    1.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    1.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492   -1.6688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639   -0.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4783    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1928   -0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9073    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6217   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3362    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6217   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9073    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1928   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3349   -0.1269    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  1  0  0  0
 26 32  1  1  0  0  0
 25 33  1  1  0  0  0
 24 34  1  6  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002360

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.CCOC(=O)NC1=CC=C(NCC2=CC=C(F)C=C2)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C15H17FN4O2.C6H12O7/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1

> <INCHI_KEY>
KTUKTXYTLNEYHO-IFWQJVLJSA-N

> <FORMULA>
C21H29FN4O9

> <MOLECULAR_WEIGHT>
500.48

> <EXACT_MASS>
500.191856693

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
31.567815849915156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid; 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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896985725687195

> <JCHEM_PKA_STRONGEST_BASIC>
7.502075337266869

> <JCHEM_POLAR_SURFACE_AREA>
89.27

> <JCHEM_REFRACTIVITY>
85.48650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupirtine gluconate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002360

> <NAME>
Flupirtine gluconate

> <DRUG_DRUGBANK_ID>
DB06623

> <DRUG_NAME>
Flupirtine

> <CAS_NUMBER>
815586-85-7

> <UNII>
D7NP6CR89M

$$$$