I15
  Mrv0541 02241213452D          

 22 24  0  0  0  0            999 V2000
   -4.6370   -7.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -8.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -6.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -7.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -8.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -9.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065   -8.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766   -6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -6.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -8.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -5.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659   -6.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -5.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659   -5.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7804   -6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -3.3735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -7.4985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -7.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  3  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07935

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NNC2=C1C(OC1=CC(=CC(=C1)C#N)C#N)=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)

> <INCHI_KEY>
JYAHFMKZJRVTDT-UHFFFAOYSA-N

> <FORMULA>
C16H9FN4O

> <MOLECULAR_WEIGHT>
292.2673

> <EXACT_MASS>
292.076039135

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.04439390366444e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
27.812402593847715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.7828593533333335

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.327647425721139

> <JCHEM_PKA_STRONGEST_BASIC>
2.90578210319899

> <JCHEM_POLAR_SURFACE_AREA>
85.49

> <JCHEM_REFRACTIVITY>
78.56500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07935

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

$$$$