
 terconazole

 67 71  0  0  0  0  0  0  0  0999 V2000
    0.8578   -0.6530   -0.0793 C   0  0  0  0  0
    1.6398    0.3576    0.7715 C   0  0  0  0  0
    2.7698   -0.3640    1.5174 C   0  0  0  0  0
    2.0391    1.5423   -0.0153 N   0  0  0  0  0
    2.9282    1.2680   -1.1627 C   0  0  0  0  0
    3.2624    2.5390   -1.9896 C   0  0  0  0  0
    3.8353    3.6064   -1.1324 N   0  0  0  0  0
    2.9817    3.8820    0.0463 C   0  0  0  0  0
    2.6611    2.5874    0.8242 C   0  0  0  0  0
    4.3945    4.7056   -1.8077 C   0  0  0  0  0
    4.1781    6.0349   -1.4131 C   0  0  0  0  0
    4.7665    7.1141   -2.0844 C   0  0  0  0  0
    5.5975    6.9047   -3.1785 C   0  0  0  0  0
    5.8658    5.6005   -3.5727 C   0  0  0  0  0
    5.2741    4.5227   -2.8898 C   0  0  0  0  0
    6.0798    8.0450   -3.7503 O   0  0  0  0  0
    6.7615    7.9237   -4.9965 C   0  0  0  0  0
    6.7902    9.2973   -5.6519 C   0  0  0  0  0
    7.4818   10.3563   -4.8373 C   0  0  0  0  0
    7.7818   11.3674   -5.8027 O   0  0  0  0  0
    7.9083   10.6855   -7.0812 C   0  0  0  0  0
    7.5487    9.2971   -6.8625 O   0  0  0  0  0
    9.3931   10.7390   -7.4806 C   0  0  0  0  0
    9.8755   12.0778   -7.7242 N   0  0  0  0  0
   10.4185   12.9404   -6.8230 C   0  0  0  0  0
   10.8044   14.0341   -7.4435 N   0  0  0  0  0
   10.4791   13.7787   -8.7450 C   0  0  0  0  0
    9.9180   12.5859   -8.9692 N   0  0  0  0  0
    6.9357   11.2768   -8.1066 C   0  0  0  0  0
    6.7457   10.7340   -9.3949 C   0  0  0  0  0
    5.8467   11.3127  -10.3013 C   0  0  0  0  0
    5.1125   12.4337   -9.9347 C   0  0  0  0  0
    5.2671   12.9877   -8.6713 C   0  0  0  0  0
    6.1723   12.4181   -7.7706 C   0  0  0  0  0
    3.9995   13.1312  -11.0460 Cl  0  0  0  0  0
    7.5639    9.3136   -9.9498 Cl  0  0  0  0  0
    0.0511   -0.1621   -0.6335 H   0  0  0  0  0
    0.3985   -1.4134    0.5618 H   0  0  0  0  0
    1.5023   -1.1756   -0.7930 H   0  0  0  0  0
    0.9302    0.7113    1.5317 H   0  0  0  0  0
    3.5434   -0.7325    0.8360 H   0  0  0  0  0
    2.3748   -1.2283    2.0642 H   0  0  0  0  0
    3.2446    0.2857    2.2598 H   0  0  0  0  0
    2.4539    0.5592   -1.8490 H   0  0  0  0  0
    3.8688    0.8196   -0.8217 H   0  0  0  0  0
    3.9540    2.2276   -2.7787 H   0  0  0  0  0
    2.3506    2.9113   -2.4761 H   0  0  0  0  0
    3.4989    4.5487    0.7469 H   0  0  0  0  0
    2.0461    4.3611   -0.2699 H   0  0  0  0  0
    3.5969    2.2223    1.2653 H   0  0  0  0  0
    1.9864    2.8479    1.6487 H   0  0  0  0  0
    3.5318    6.2798   -0.5762 H   0  0  0  0  0
    4.5616    8.1261   -1.7458 H   0  0  0  0  0
    6.5387    5.3753   -4.3932 H   0  0  0  0  0
    5.5470    3.5218   -3.2109 H   0  0  0  0  0
    6.2506    7.2332   -5.6779 H   0  0  0  0  0
    7.7801    7.5535   -4.8306 H   0  0  0  0  0
    5.7670    9.6187   -5.8855 H   0  0  0  0  0
    8.4303   10.0072   -4.4158 H   0  0  0  0  0
    6.8618   10.7699   -4.0375 H   0  0  0  0  0
    9.6248   10.1331   -8.3608 H   0  0  0  0  0
   10.0071   10.3268   -6.6688 H   0  0  0  0  0
   10.5073   12.7324   -5.7669 H   0  0  0  0  0
   10.6602   14.4773   -9.5511 H   0  0  0  0  0
    5.7184   10.8842  -11.2920 H   0  0  0  0  0
    4.6928   13.8626   -8.3783 H   0  0  0  0  0
    6.2737   12.8864   -6.7914 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  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 13  2  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 19 60  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 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 25 26  2  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 64  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 65  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 66  1  0  0  0
 34 67  1  0  0  0
M  END

>  <Chemical Name>
terconazole

>  <PubChem CID>
441383

>  <Formula>
C26H31Cl2N5O3

>  <Molecular Weight>
532.466000

>  <IUPAC Name>
1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine

>  <XlogP>
4.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1

>  <InChI Key>
BLSQLHNBWJLIBQ-OZXSUGGESA-N

