Mrv1909 07301922012D          

 35 39  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.6917    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    1.9138   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -0.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7144   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    2.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    3.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  1  1  0  0  0  0
 25  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  2  0  0  0  0
  6  3  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 12 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 17 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 18 16  1  0  0  0  0
 19 21  1  0  0  0  0
 23 20  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  1  0  0  0  0
 25 28  1  0  0  0  0
 28 32  1  0  0  0  0
 29 32  1  0  0  0  0
 29 30  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  2  0  0  0  0
 14 34  2  0  0  0  0
 15 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02652

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1(CN2C=CN=C2)OCC(COC2=CC=C(C=C2)N2CCNC(=O)C2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22Cl2N4O5/c25-16-1-6-20(21(26)11-16)24(14-29-9-7-27-15-29)34-13-19(35-24)12-33-18-4-2-17(3-5-18)30-10-8-28-22(31)23(30)32/h1-7,9,11,15,19H,8,10,12-14H2,(H,28,31)

> <INCHI_KEY>
HQSHCFXABCJJOF-UHFFFAOYSA-N

> <FORMULA>
C24H22Cl2N4O5

> <MOLECULAR_WEIGHT>
517.36

> <EXACT_MASS>
516.0967252

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
50.6524706107258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine-2,3-dione

> <JCHEM_LOGP>
3.3161191756666653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.734415292300433

> <JCHEM_PKA_STRONGEST_BASIC>
6.4209644020182735

> <JCHEM_POLAR_SURFACE_AREA>
94.92000000000002

> <JCHEM_REFRACTIVITY>
127.84099999999998

> <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>
DBMET02652

> <NAME>
M7 (Ketoconazole)

$$$$