445849
  -OEChem-10051720523D

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M  END
> <DATABASE_ID>
DB06856

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HUYQYLFFFNSAAX-BUXKBTBVSA-N/SDF?record_type=3d

> <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

$$$$