134
  Mrv0541 02241213022D          

 30 33  0  0  0  0            999 V2000
    3.5357   -0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -2.0233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -0.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    0.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -1.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    0.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    1.6596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2253    2.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    2.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    0.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4628    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    2.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.9451    0.0000 H   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
 27 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  1  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06856

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CCCC[C@]1([H])OC1=C(O)C(=CC=C1)C1=CC2=CC(C(N)=N)=C(F)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1

> <INCHI_KEY>
HUYQYLFFFNSAAX-BUXKBTBVSA-N

> <FORMULA>
C22H24FN3O2

> <MOLECULAR_WEIGHT>
381.4433

> <EXACT_MASS>
381.185255232

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9884089080503182

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96040128069746

> <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-indole-5-carboximidamide

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.01368370401357

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.719857839668894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.779456073580658

> <JCHEM_PKA_STRONGEST_BASIC>
9.020123420527813

> <JCHEM_POLAR_SURFACE_AREA>
95.12

> <JCHEM_REFRACTIVITY>
117.97699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06856

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE

$$$$