Mrv0541 05041402062D          

 30 33  0  0  1  0            999 V2000
   -3.9284    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    4.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    2.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  6  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  2  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 17 28  1  1  0  0  0
 28 18  1  0  0  0  0
 11 29  1  1  0  0  0
 17 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03555

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CCCC[C@]1([H])OC1=CC=CC(C2=NC3=C(N2)C=C(F)C(=C3)C(N)=N)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1

> <INCHI_KEY>
CMCDWLMEDRBWIR-GTNSWQLSSA-N

> <FORMULA>
C21H23FN4O2

> <MOLECULAR_WEIGHT>
382.4313

> <EXACT_MASS>
382.180504205

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9694318465802387

> <JCHEM_AVERAGE_POLARIZABILITY>
41.45063514767337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-2-(2-hydroxy-3-{[(1S,2S)-2-methylcyclohexyl]oxy}phenyl)-1H-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.7173169123760093

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.166969248602971

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.282490091955394

> <JCHEM_PKA_STRONGEST_BASIC>
8.582385011160715

> <JCHEM_POLAR_SURFACE_AREA>
108.01000000000002

> <JCHEM_REFRACTIVITY>
125.88890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03555

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01016

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_11092

$$$$