Mrv1572004221604562D          

 32 32  0  0  0  0            999 V2000
   -3.2151    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  4  0  0  0
 18 13  2  0  0  0  0
 19 12  1  4  0  0  0
 19 15  2  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  2  0  0  0  0
 30 26  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018539

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.CCOC(O)=NC1=C(N)NC(C=C1)=NCC1=CC=C(F)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>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
31.545603975811435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; N-(2-amino-6-{[(4-fluorophenyl)methyl]imino}-1,6-dihydropyridin-3-yl)ethoxycarboximidic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.7794266327329995

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.49749525739142

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.081915222722769

> <JCHEM_PKA_STRONGEST_BASIC>
3.2308311223648256

> <JCHEM_POLAR_SURFACE_AREA>
92.23

> <JCHEM_REFRACTIVITY>
92.92050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-amino-6-{[(4-fluorophenyl)methyl]imino}-1H-pyridin-3-yl)ethoxycarboximidic acid; maleic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flupirtine maleate

> <CAS>
75507-68-5

$$$$