Mrv1909 07301922342D          

 34 37  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
    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
    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 27  1  0  0  0  0
  2  1  1  0  0  0  0
 26  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 28  1  0  0  0  0
  7 20  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 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 14  1  0  0  0  0
 16 18  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 24 21  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 23  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  1  0  0  0  0
 26 29  1  0  0  0  0
 29 33  1  0  0  0  0
 30 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02658

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NCCNC1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26Cl2N4O4/c1-17(31)28-8-9-29-19-3-5-20(6-4-19)32-13-21-14-33-24(34-21,15-30-11-10-27-16-30)22-7-2-18(25)12-23(22)26/h2-7,10-12,16,21,29H,8-9,13-15H2,1H3,(H,28,31)

> <INCHI_KEY>
RQWXCOYMCRJTAY-UHFFFAOYSA-N

> <FORMULA>
C24H26Cl2N4O4

> <MOLECULAR_WEIGHT>
505.4

> <EXACT_MASS>
504.1331107

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.986094773989926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)amino]ethyl}acetamide

> <JCHEM_LOGP>
3.5041810076666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.676039122051398

> <JCHEM_PKA_STRONGEST_BASIC>
6.485801615852927

> <JCHEM_POLAR_SURFACE_AREA>
86.64

> <JCHEM_REFRACTIVITY>
130.9047

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <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>
DBMET02658

> <NAME>
M10 (Ketoconazole)

$$$$