133
  Mrv0541 02241213022D          

 25 27  0  0  0  0            999 V2000
    3.3654   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -1.5963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -0.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -1.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -0.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    0.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    2.0865    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
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  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
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06855

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)COC1=C(O)C(=CC=C1)C1=NC2=CC(C(N)=N)=C(F)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)

> <INCHI_KEY>
InChIKey=NSUDDASMRZSVON-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48854908609002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
342.149204077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.8004363391185847

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
342.3675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.167519031085723

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.292438593383922

> <JCHEM_PKA_STRONGEST_BASIC>
8.586049208577336

> <JCHEM_POLAR_SURFACE_AREA>
108.01

> <JCHEM_REFRACTIVITY>
114.1473

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-1,3-benzodiazole-5-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06855

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

$$$$