3B8
  Mrv0541 02241213092D          

 20 22  0  0  0  0            999 V2000
    2.6186   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    0.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -1.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    0.5660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    1.3910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -1.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -1.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07040

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C(N)N=C2OC3=C(C=C(F)C=C3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)

> <INCHI_KEY>
GCHMLYYPYFXLQB-UHFFFAOYSA-N

> <FORMULA>
C13H8FN3O3

> <MOLECULAR_WEIGHT>
273.2193

> <EXACT_MASS>
273.054969342

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4985422639463157e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.05980319748121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.7452991299999998

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44505514182765

> <JCHEM_PKA_STRONGEST_BASIC>
2.1862202612314756

> <JCHEM_POLAR_SURFACE_AREA>
108.3

> <JCHEM_REFRACTIVITY>
69.2816

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07040

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide

$$$$