Mrv1909 07301922502D          

 37 41  0  0  0  0            999 V2000
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5484   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9772    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    9.1206    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1195   -0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    1.1269   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
 28  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  3  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  1  0  0  0  0
  8  7  1  0  0  0  0
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 22 24  1  0  0  0  0
 26 23  1  0  0  0  0
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 36 34  2  0  0  0  0
 32 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02661

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H28Cl2N4O5/c1-18(33)30-8-10-31(11-9-30)20-3-5-21(6-4-20)35-14-22-15-36-26(37-22,16-32-17-29-13-25(32)34)23-7-2-19(27)12-24(23)28/h2-7,12,17,22H,8-11,13-16H2,1H3

> <INCHI_KEY>
WRXYXASCDATMCG-UHFFFAOYSA-N

> <FORMULA>
C26H28Cl2N4O5

> <MOLECULAR_WEIGHT>
547.43

> <EXACT_MASS>
546.1436754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
55.51622110545188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl]-4,5-dihydro-1H-imidazol-5-one

> <JCHEM_LOGP>
3.184109939666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.219211521064548

> <JCHEM_PKA_STRONGEST_BASIC>
4.194936518968552

> <JCHEM_POLAR_SURFACE_AREA>
83.91

> <JCHEM_REFRACTIVITY>
138.9904

> <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>
DBMET02661

> <NAME>
Ketoconazole ketone intermediate

$$$$