11198924
  -OEChem-10051723433D

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M  END
> <DATABASE_ID>
DB06579

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=C(CN2C=CN=C2C2=C(F)C=CC=N2)N=CN2N=C(C)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3

> <INCHI_KEY>
UAMAIHOEGLEXSV-UHFFFAOYSA-N

> <FORMULA>
C18H18FN7

> <MOLECULAR_WEIGHT>
351.389

> <EXACT_MASS>
351.160771771

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.500581116717456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-2-[1-({2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl}methyl)-1H-imidazol-2-yl]pyridine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.240659825333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.957552052744152

> <JCHEM_POLAR_SURFACE_AREA>
73.79

> <JCHEM_REFRACTIVITY>
116.54629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adipiplon

> <JCHEM_VEBER_RULE>
0

$$$$