
 ketoconazole

 64 68  0  0  0  0  0  0  0  0999 V2000
    0.9411    0.3205   -2.0513 C   0  0  0  0  0
    1.7989    0.7711   -3.2069 C   0  0  0  0  0
    1.5393    0.3997   -4.3492 O   0  0  0  0  0
    2.8653    1.6121   -2.9152 N   0  0  0  0  0
    3.8485    1.8478   -3.9760 C   0  0  0  0  0
    4.6079    3.1783   -3.8287 C   0  0  0  0  0
    5.1544    3.3355   -2.4553 N   0  0  0  0  0
    4.1073    3.1962   -1.4204 C   0  0  0  0  0
    3.3598    1.8579   -1.5553 C   0  0  0  0  0
    6.0770    4.3887   -2.3144 C   0  0  0  0  0
    7.2017    4.4574   -3.1536 C   0  0  0  0  0
    8.1597    5.4769   -3.0413 C   0  0  0  0  0
    8.0266    6.4570   -2.0662 C   0  0  0  0  0
    6.9287    6.4030   -1.2110 C   0  0  0  0  0
    5.9762    5.3807   -1.3287 C   0  0  0  0  0
    8.8767    7.5049   -1.8494 O   0  0  0  0  0
   10.1185    7.4795   -2.5586 C   0  0  0  0  0
   10.9000    8.7444   -2.2239 C   0  0  0  0  0
   12.2941    8.7295   -2.7864 C   0  0  0  0  0
   12.6447   10.1063   -2.8697 O   0  0  0  0  0
   11.4102   10.8442   -3.0003 C   0  0  0  0  0
   10.3298    9.8892   -2.8712 O   0  0  0  0  0
   11.3448   11.4585   -4.4184 C   0  0  0  0  0
   10.1820   12.2885   -4.6665 N   0  0  0  0  0
    8.8940   11.8599   -4.8383 C   0  0  0  0  0
    8.1606   13.0061   -5.0342 C   0  0  0  0  0
    8.9725   14.1101   -5.0163 N   0  0  0  0  0
   10.1849   13.6488   -4.8027 C   0  0  0  0  0
   11.3263   11.9059   -1.8979 C   0  0  0  0  0
   12.4139   12.7069   -1.4964 C   0  0  0  0  0
   12.2705   13.6615   -0.4810 C   0  0  0  0  0
   11.0343   13.8582    0.1228 C   0  0  0  0  0
    9.9345   13.1110   -0.2766 C   0  0  0  0  0
   10.0810   12.1438   -1.2737 C   0  0  0  0  0
   10.8626   15.0412    1.3587 Cl  0  0  0  0  0
   13.9763   12.6240   -2.2367 Cl  0  0  0  0  0
    0.4933    1.1837   -1.5505 H   0  0  0  0  0
    1.5343   -0.2697   -1.3488 H   0  0  0  0  0
    0.1308   -0.3112   -2.4273 H   0  0  0  0  0
    3.3646    1.8166   -4.9586 H   0  0  0  0  0
    4.5575    1.0108   -3.9365 H   0  0  0  0  0
    5.3910    3.1904   -4.5931 H   0  0  0  0  0
    3.9253    4.0133   -4.0402 H   0  0  0  0  0
    4.5478    3.2237   -0.4156 H   0  0  0  0  0
    3.3862    4.0191   -1.5107 H   0  0  0  0  0
    4.0315    1.0246   -1.3103 H   0  0  0  0  0
    2.5375    1.8391   -0.8376 H   0  0  0  0  0
    7.3682    3.6900   -3.9058 H   0  0  0  0  0
    8.9907    5.4625   -3.7370 H   0  0  0  0  0
    6.8096    7.1590   -0.4387 H   0  0  0  0  0
    5.1467    5.4025   -0.6296 H   0  0  0  0  0
    9.9263    7.4592   -3.6378 H   0  0  0  0  0
   10.6910    6.5973   -2.2512 H   0  0  0  0  0
   10.8973    8.9418   -1.1443 H   0  0  0  0  0
   12.3314    8.3129   -3.7981 H   0  0  0  0  0
   13.0067    8.1921   -2.1544 H   0  0  0  0  0
   11.3236   10.6609   -5.1723 H   0  0  0  0  0
   12.2365   12.0600   -4.6304 H   0  0  0  0  0
    8.6089   10.8184   -4.7829 H   0  0  0  0  0
    7.0938   13.0945   -5.1874 H   0  0  0  0  0
   11.0816   14.2491   -4.7365 H   0  0  0  0  0
   13.1223   14.2614   -0.1709 H   0  0  0  0  0
    8.9579   13.2783    0.1713 H   0  0  0  0  0
    9.1962   11.5835   -1.5758 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 29  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 36  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
ketoconazole

>  <PubChem CID>
47576

>  <Formula>
C26H28Cl2N4O4

>  <Molecular Weight>
531.434000

>  <IUPAC Name>
1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C26H28Cl2N4O4/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/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1

>  <InChI Key>
XMAYWYJOQHXEEK-ZEQKJWHPSA-N

