Mrv1652306031609402D          

 33 37  0  0  0  0            999 V2000
    7.5220    1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0734    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6546    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3197    2.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9009    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0103   -2.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3344    3.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9156    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2653   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5807    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1619    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6780    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3936    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4684   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9304   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8575    1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7408    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335    1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6399   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274    0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1630    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    2.5289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9834    1.3665    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0018    3.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853   -2.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978   -1.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4945    2.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4798    1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6479   -0.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  1  1  0  0  0  0
 18 13  2  0  0  0  0
 19  2  2  0  0  0  0
 19  3  1  0  0  0  0
 20  4  2  0  0  0  0
 20  5  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  6  1  0  0  0  0
 23 13  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 26 23  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28  7  1  0  0  0  0
 28 17  2  0  0  0  0
 29 10  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 11  1  0  0  0  0
 30 12  1  0  0  0  0
 30 19  1  0  0  0  0
 31 14  1  0  0  0  0
 31 20  1  0  0  0  0
 32 15  1  0  0  0  0
 32 24  1  0  0  0  0
 33 21  1  0  0  0  0
 33 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045774

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C1(CN2C=CN=C2)OCC(COC2=CC=C(C=C2)N2CCNCC2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26Cl2N4O3/c25-18-1-6-22(23(26)13-18)24(16-29-10-7-28-17-29)32-15-21(33-24)14-31-20-4-2-19(3-5-20)30-11-8-27-9-12-30/h1-7,10,13,17,21,27H,8-9,11-12,14-16H2

> <INCHI_KEY>
LOUXSEJZCPKWAX-UHFFFAOYSA-N

> <FORMULA>
C24H26Cl2N4O3

> <MOLECULAR_WEIGHT>
489.4

> <EXACT_MASS>
488.1381961

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.50441803823024

> <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

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.5816555863333335

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.90414319651484

> <JCHEM_POLAR_SURFACE_AREA>
60.780000000000015

> <JCHEM_REFRACTIVITY>
128.50129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Deacetyl Ketoconazole

> <CAS>
67914-61-8

$$$$