53477157
  -OEChem-10051722343D

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M  END
> <DATABASE_ID>
DB11773

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)C1=CC=C(N2C=C(Cl)C(OC3CCN(CC3)C3=NC=C(Cl)C=N3)=CC2=O)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3

> <INCHI_KEY>
OGIAVRWXUPYGGC-UHFFFAOYSA-N

> <FORMULA>
C21H19Cl2FN4O4S

> <MOLECULAR_WEIGHT>
513.37

> <EXACT_MASS>
512.0488098

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
49.34940104347746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-4-{[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy}-1-(2-fluoro-4-methanesulfonylphenyl)-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.381163824666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.67689454313011

> <JCHEM_PKA_STRONGEST_BASIC>
2.0041767586694545

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
125.66399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-4-{[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy}-1-(2-fluoro-4-methanesulfonylphenyl)pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$