65906
  -OEChem-01012010063D

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M  END
> <DATABASE_ID>
DB12523

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C1CCN(CC1)C1=NC2=C(C=CC=C2)N1CC1=CC=C(F)C=C1)C1=NC=CC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)

> <INCHI_KEY>
PVLJETXTTWAYEW-UHFFFAOYSA-N

> <FORMULA>
C24H25FN6O

> <MOLECULAR_WEIGHT>
432.503

> <EXACT_MASS>
432.207387612

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3030084712662076

> <JCHEM_AVERAGE_POLARIZABILITY>
46.06636600101899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-{1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}piperidin-4-yl)(methyl)amino]-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.7334082879999997

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.07924818535695

> <JCHEM_PKA_STRONGEST_BASIC>
5.633660328301399

> <JCHEM_POLAR_SURFACE_AREA>
65.76

> <JCHEM_REFRACTIVITY>
122.2769

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

$$$$