Mrv1909 07301922522D          

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M  END
> <DATABASE_ID>
DBMET02662

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C(O)NCC3=O)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30Cl2N4O6/c1-17(33)30-8-10-31(11-9-30)19-3-5-20(6-4-19)36-14-21-15-37-26(38-21,16-32-24(34)13-29-25(32)35)22-7-2-18(27)12-23(22)28/h2-7,12,21,25,29,35H,8-11,13-16H2,1H3

> <INCHI_KEY>
KUVGCKXUMWBDIJ-UHFFFAOYSA-N

> <FORMULA>
C26H30Cl2N4O6

> <MOLECULAR_WEIGHT>
565.45

> <EXACT_MASS>
564.1542401

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.03476333793158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl]-2-hydroxyimidazolidin-4-one

> <JCHEM_LOGP>
2.889876566

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.098188071590936

> <JCHEM_PKA_STRONGEST_BASIC>
4.869191046358636

> <JCHEM_POLAR_SURFACE_AREA>
103.81000000000002

> <JCHEM_REFRACTIVITY>
141.11350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-acetyl-1-(4-{[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02662

> <NAME>
Ketoconazole ketone hydroxyl intermediate

$$$$