
 CHEMBL593606

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.0902   -2.6659    1.9294 C   0  0  0  0  0
    0.9516   -3.7809    1.8505 C   0  0  0  0  0
    1.7527   -3.6986    0.5641 C   0  0  0  0  0
    2.3966   -2.3409    0.3636 C   0  0  0  0  0
    1.3622   -1.2218    0.4411 C   0  0  0  0  0
    0.5136   -1.2660    1.7256 C   0  0  0  0  0
    1.2554   -0.8496    2.9266 N   0  0  0  0  0
    1.5148    0.4609    3.3346 C   0  0  0  0  0
    1.3417    1.8041    2.3328 S   0  0  0  0  0
    1.9190    0.5675    4.7867 C   0  0  0  0  0
    2.2679    1.7614    5.3870 C   0  0  0  0  0
    2.5340    1.8578    6.7082 N   0  0  0  0  0
    2.4453    0.7195    7.4609 C   0  0  0  0  0
    2.1064   -0.5128    6.8577 C   0  0  0  0  0
    1.8508   -0.5890    5.5063 N   0  0  0  0  0
    1.9562   -1.8251    7.5387 C   0  0  0  0  0
    1.3643   -1.9785    8.8055 C   0  0  0  0  0
    1.2531   -3.2370    9.4146 C   0  0  0  0  0
    1.6944   -4.3754    8.7473 C   0  0  0  0  0
    2.2485   -4.2664    7.4784 C   0  0  0  0  0
    2.3805   -3.0047    6.8865 C   0  0  0  0  0
    1.5456   -5.9192    9.4888 Cl  0  0  0  0  0
    2.7193    0.9930    8.8892 C   0  0  0  0  0
    2.1506    2.1392    9.4929 C   0  0  0  0  0
    2.4046    2.4805   10.8223 C   0  0  0  0  0
    3.2359    1.6721   11.5864 C   0  0  0  0  0
    3.8190    0.5385   11.0225 C   0  0  0  0  0
    3.5750    0.2097    9.6818 C   0  0  0  0  0
    3.5548    2.0793   13.2258 Cl  0  0  0  0  0
    0.9337   -3.9648   -0.4866 F   0  0  0  0  0
    2.7077   -4.6600    0.5624 F   0  0  0  0  0
   -0.8476   -2.8379    1.1537 H   0  0  0  0  0
   -0.6096   -2.7208    2.8937 H   0  0  0  0  0
    0.4454   -4.7517    1.9019 H   0  0  0  0  0
    1.6283   -3.7346    2.7117 H   0  0  0  0  0
    3.1829   -2.1854    1.1112 H   0  0  0  0  0
    2.8855   -2.3115   -0.6174 H   0  0  0  0  0
    1.8766   -0.2642    0.3248 H   0  0  0  0  0
    0.6868   -1.3126   -0.4201 H   0  0  0  0  0
   -0.3192   -0.5609    1.6149 H   0  0  0  0  0
    1.3379   -1.5279    3.6854 H   0  0  0  0  0
    2.3366    2.6994    4.8488 H   0  0  0  0  0
    0.9716   -1.1200    9.3473 H   0  0  0  0  0
    0.8131   -3.3192   10.4055 H   0  0  0  0  0
    2.5801   -5.1517    6.9420 H   0  0  0  0  0
    2.8215   -2.9469    5.8917 H   0  0  0  0  0
    1.5088    2.7960    8.9040 H   0  0  0  0  0
    1.9615    3.3791   11.2446 H   0  0  0  0  0
    4.4779   -0.0883   11.6194 H   0  0  0  0  0
    4.0741   -0.6635    9.2648 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL593606

>  <PubChem CID>
46226165

>  <Formula>
C23H19Cl2F2N3S

>  <Molecular Weight>
478.383000

>  <IUPAC Name>
5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(CCC1NC(=S)C2=CN=C(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)(F)F

>  <Isomeric SMILES>
C1CC(CCC1NC(=S)C2=CN=C(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)(F)F

>  <InChI Std. ID>
InChI=1S/C23H19Cl2F2N3S/c24-16-5-1-14(2-6-16)20-21(15-3-7-17(25)8-4-15)30-19(13-28-20)22(31)29-18-9-11-23(26,27)12-10-18/h1-8,13,18H,9-12H2,(H,29,31)

>  <InChI Key>
AGNDHMNUEJDYLS-UHFFFAOYSA-N

