Mrv1909 01072121052D          

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M  END
> <DATABASE_ID>
DBMET01670

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN1CCN(CCCN2C3=CC(=CC=C3S(=O)C3=C2C=CC=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F3N3O2S/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)31(21)30)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

> <INCHI_KEY>
UFPPOFUTIWYLNR-UHFFFAOYSA-N

> <FORMULA>
C22H26F3N3O2S

> <MOLECULAR_WEIGHT>
453.52

> <EXACT_MASS>
453.169782752

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9140071959195787

> <JCHEM_AVERAGE_POLARIZABILITY>
45.90270837872447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)-10H-5lambda4-phenothiazin-5-one

> <JCHEM_LOGP>
2.5916795576666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.59309782272587

> <JCHEM_PKA_STRONGEST_BASIC>
8.026371494573844

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
118.63930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01670

> <NAME>
Fluphenazine sulfoxide

> <CAS_NUMBER>
1674-76-6

> <UNII>
7V73CQS9VA

$$$$