Mrv2304 09272321182D          

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M  END
> <DATABASE_ID>
DB18514

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N(C(C)C)C(=O)C1=CC(F)=CC=C1OC1=CN=CN=C1N1CC2(C1)CCN(CC2)C(=O)[C@H]1N[C@H]2CC[C@@H]1C(=C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H43FN6O3/c1-20(2)40(21(3)4)31(41)26-15-23(34)6-9-27(26)43-28-16-35-19-36-30(28)39-17-33(18-39)10-12-38(13-11-33)32(42)29-25-8-7-24(37-29)14-22(25)5/h6,9,15-16,19-21,24-25,29,37H,5,7-8,10-14,17-18H2,1-4H3/t24-,25-,29-/m0/s1

> <INCHI_KEY>
JQHJEDMMWUIYCE-FVVBACEJSA-N

> <FORMULA>
C33H43FN6O3

> <MOLECULAR_WEIGHT>
590.744

> <EXACT_MASS>
590.338067432

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.865820213163938

> <JCHEM_AVERAGE_POLARIZABILITY>
64.3410996483812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-2-[(4-{7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl}pyrimidin-5-yl)oxy]-N,N-bis(propan-2-yl)benzamide

> <JCHEM_LOGP>
3.476014257666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.648260359015543

> <JCHEM_POLAR_SURFACE_AREA>
90.9

> <JCHEM_REFRACTIVITY>
164.93889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-N,N-diisopropyl-2-[(4-{7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl}pyrimidin-5-yl)oxy]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18514

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DSP-5336

> <SYNONYMS>
BENZAMIDE, 5-FLUORO-2-((4-(7-(((1S,3S,4R)-5-METHYLENE-2-AZABICYCLO(2.2.2)OCT-3-YL)CARBONYL)-2,7-DIAZASPIRO(3.5)NON-2-YL)-5-PYRIMIDINYL)OXY)-N,N-BIS(1-METHYLETHYL)-

$$$$