Mrv1909 07301922072D          

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    6.2628    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6917    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6916    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4061    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9772    1.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4061    2.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0471   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02654

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1CCN(CC1)C1=C(O)C(O)=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28Cl2N4O6/c1-17(33)31-8-10-32(11-9-31)22-4-5-23(25(35)24(22)34)36-13-19-14-37-26(38-19,15-30-7-6-29-16-30)20-3-2-18(27)12-21(20)28/h2-7,12,16,19,34-35H,8-11,13-15H2,1H3

> <INCHI_KEY>
QANRVZKCPLQUAV-UHFFFAOYSA-N

> <FORMULA>
C26H28Cl2N4O6

> <MOLECULAR_WEIGHT>
563.43

> <EXACT_MASS>
562.13859

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.46442329160744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}-2,3-dihydroxyphenyl)piperazin-1-yl]ethan-1-one

> <JCHEM_LOGP>
3.5844672179999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.384986066171592

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.06217203758773

> <JCHEM_PKA_STRONGEST_BASIC>
6.420911384394586

> <JCHEM_POLAR_SURFACE_AREA>
109.52000000000001

> <JCHEM_REFRACTIVITY>
142.02900000000002

> <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>
DBMET02654

> <NAME>
M6 (Ketoconazole)

$$$$