
 miconazole

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.2612   -0.9458   -1.3659 C   0  0  0  0  0
    0.3934    0.2864   -1.4208 C   0  0  0  0  0
    0.5319    1.0830   -0.2686 C   0  0  0  0  0
   -0.0247    0.6183    0.9350 C   0  0  0  0  0
   -0.6776   -0.6173    0.9905 C   0  0  0  0  0
   -0.7902   -1.3931   -0.1592 C   0  0  0  0  0
   -1.5919   -2.9134   -0.0899 Cl  0  0  0  0  0
    0.0618    1.5301    2.4005 Cl  0  0  0  0  0
    1.2449    2.4051   -0.3894 C   0  0  0  0  0
    0.3767    3.3219   -1.0543 O   0  0  0  0  0
    0.8950    4.6633   -1.0838 C   0  0  0  0  0
    1.6370    4.8929   -2.4137 C   0  0  0  0  0
    2.2329    6.2058   -2.5256 N   0  0  0  0  0
    3.4655    6.5784   -2.0696 C   0  0  0  0  0
    3.5839    7.9038   -2.4172 C   0  0  0  0  0
    2.4643    8.3344   -3.0797 N   0  0  0  0  0
    1.6706    7.2900   -3.1358 C   0  0  0  0  0
   -0.2939    5.5946   -0.9002 C   0  0  0  0  0
   -0.3641    6.5409    0.1389 C   0  0  0  0  0
   -1.4548    7.4107    0.2443 C   0  0  0  0  0
   -2.4864    7.3462   -0.6866 C   0  0  0  0  0
   -2.4492    6.4106   -1.7143 C   0  0  0  0  0
   -1.3662    5.5349   -1.8147 C   0  0  0  0  0
   -3.8180    8.4275   -0.5647 Cl  0  0  0  0  0
    0.8738    6.6942    1.3354 Cl  0  0  0  0  0
   -0.3578   -1.5473   -2.2663 H   0  0  0  0  0
    0.7922    0.6310   -2.3735 H   0  0  0  0  0
   -1.0999   -0.9715    1.9276 H   0  0  0  0  0
    2.1607    2.2741   -0.9784 H   0  0  0  0  0
    1.5440    2.7979    0.5867 H   0  0  0  0  0
    1.6102    4.7902   -0.2659 H   0  0  0  0  0
    0.9798    4.7420   -3.2786 H   0  0  0  0  0
    2.4442    4.1585   -2.5260 H   0  0  0  0  0
    4.1351    5.9052   -1.5529 H   0  0  0  0  0
    4.4161    8.5705   -2.2298 H   0  0  0  0  0
    0.6906    7.2718   -3.5958 H   0  0  0  0  0
   -1.4962    8.1407    1.0493 H   0  0  0  0  0
   -3.2581    6.3548   -2.4383 H   0  0  0  0  0
   -1.3638    4.7973   -2.6167 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
miconazole

>  <PubChem CID>
4189

>  <Formula>
C18H14Cl4N2O

>  <Molecular Weight>
416.123000

>  <IUPAC Name>
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole

>  <XlogP>
5.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2

>  <InChI Key>
BYBLEWFAAKGYCD-UHFFFAOYSA-N

