Mrv1902 03191917112D          

 32 32  0  0  0  0            999 V2000
    6.4489    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -3.1820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -1.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -0.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -1.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 30  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000912

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.CCOC(=O)NC1=C(N)N=C(NCC2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
DPYIXBFZUMCMJM-BTJKTKAUSA-N

> <FORMULA>
C19H21FN4O6

> <MOLECULAR_WEIGHT>
420.397

> <EXACT_MASS>
420.144512575

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
31.366693689044997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic 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>
12.896985725687193

> <JCHEM_PKA_STRONGEST_BASIC>
7.502075337266869

> <JCHEM_POLAR_SURFACE_AREA>
89.27

> <JCHEM_REFRACTIVITY>
85.4865

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupirtine maleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000912

> <NAME>
Flupirtine maleate

> <DRUG_DRUGBANK_ID>
DB06623

> <DRUG_NAME>
Flupirtine

> <CAS_NUMBER>
75507-68-5

> <UNII>
0VCI53PK4A

$$$$