950
  Mrv0541 02231216592D          

 25 27  0  0  0  0            999 V2000
    3.6830   -0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.6454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -0.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.8296    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4694   -1.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -0.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595    0.6086    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4905    0.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    2.0375    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  CHG  2  10   1  20  -1
M  END
> <DATABASE_ID>
DB06855

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)COC1=C([O-])C(=CC=C1)C1=NC2=CC(C(N)=[NH2+])=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>
NSUDDASMRZSVON-UHFFFAOYSA-N

> <FORMULA>
C18H19FN4O2

> <MOLECULAR_WEIGHT>
342.3675

> <EXACT_MASS>
342.149204077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.969856706554731

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51361129847457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.8004363391220215

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.167519031085613

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.292438593380918

> <JCHEM_PKA_STRONGEST_BASIC>
8.586049208568722

> <JCHEM_POLAR_SURFACE_AREA>
112.58000000000001

> <JCHEM_REFRACTIVITY>
125.4976

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06855

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00343; DB03494

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-fluoro-2-(2-hydroxy-3-isobutoxy-phenyl)-1H-benzoimidazole-5-carboxamidine

$$$$