Mrv1909 07301922362D          

 28 31  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
    6.9772    1.3869    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
  1 21  1  0  0  0  0
  2  1  1  0  0  0  0
 20  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 22  1  0  0  0  0
  7 14  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 13  1  0  0  0  0
 14 16  1  0  0  0  0
 18 15  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02659

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19Cl2N3O3/c21-14-1-6-18(19(22)9-14)20(12-25-8-7-24-13-25)27-11-17(28-20)10-26-16-4-2-15(23)3-5-16/h1-9,13,17H,10-12,23H2

> <INCHI_KEY>
JJAHMLRQDQLJJE-UHFFFAOYSA-N

> <FORMULA>
C20H19Cl2N3O3

> <MOLECULAR_WEIGHT>
420.29

> <EXACT_MASS>
419.0803469

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.63226294780664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
4.180614132

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.433177661942447

> <JCHEM_POLAR_SURFACE_AREA>
71.53

> <JCHEM_REFRACTIVITY>
108.01769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <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>
DBMET02659

> <NAME>
M15 (Ketoconazole)

$$$$