Mrv1909 07301922312D          

 36 40  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  3  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
    9.8350    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.4494    0.0000 O   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
  1 29  1  0  0  0  0
  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
  5  1  2  0  0  0  0
  2  6  2  0  0  0  0
  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
  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  2  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
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 26 23  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 27  1  0  0  0  0
 28 31  1  0  0  0  0
 31 35  1  0  0  0  0
 32 35  1  0  0  0  0
 32 33  2  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  2  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
DBMET02657

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N1CC[N+](=CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,12,14,18,23H,10-11,13,15-17H2,1H3/q+1

> <INCHI_KEY>
KIAQWGFMJPZCHD-UHFFFAOYSA-N

> <FORMULA>
C26H27Cl2N4O4

> <MOLECULAR_WEIGHT>
530.43

> <EXACT_MASS>
529.1403872

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
54.48249839943874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-acetyl-1-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)-2,3,4,5-tetrahydro-1lambda5-pyrazin-1-ylium

> <JCHEM_LOGP>
0.3037134801949207

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.11624754325098

> <JCHEM_PKA_STRONGEST_BASIC>
6.420985507524751

> <JCHEM_POLAR_SURFACE_AREA>
68.83000000000001

> <JCHEM_REFRACTIVITY>
147.5518

> <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>
DBMET02657

> <NAME>
Ketoconazole iminium ion

$$$$