Mrv0541 08221314512D          

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M  END
> <DATABASE_ID>
DBSALT000133

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H][C@@]1(COC2=CC3=C(OCO3)C=C2)CNCC[C@@]1([H])C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FNO3.CH4O3S/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;1-5(2,3)4/h1-6,9,14,17,21H,7-8,10-12H2;1H3,(H,2,3,4)/t14-,17-;/m0./s1

> <INCHI_KEY>
SHIJTGJXUHTGGZ-RVXRQPKJSA-N

> <FORMULA>
C20H24FNO6S

> <MOLECULAR_WEIGHT>
425.471

> <EXACT_MASS>
425.1308364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9983239256688131

> <JCHEM_AVERAGE_POLARIZABILITY>
34.539746991885224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine; methanesulfonic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.1482486886666656

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.774978204323723

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
88.02369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000133

> <NAME>
Paroxetine mesylate

> <DRUG_DRUGBANK_ID>
DB00715

> <DRUG_NAME>
Paroxetine

> <CAS_NUMBER>
217797-14-3

> <UNII>
M711N184JE

$$$$