
 CHEMBL62902

 55 60  0  0  0  0  0  0  0  0999 V2000
    0.0795    1.1584    1.5443 C   0  0  0  0  0
   -0.9645    0.9819    0.4189 C   0  0  0  0  0
   -0.4459    0.2010   -0.7186 N   0  0  0  0  0
    0.2203   -1.0563   -0.3142 C   0  0  0  0  0
    1.3120   -0.8152    0.7486 C   0  0  0  0  0
    0.7555   -0.0985    1.9257 N   0  0  0  0  0
    0.2278   -0.9058    2.9326 C   0  0  0  0  0
   -1.1307   -0.9584    3.2637 C   0  0  0  0  0
   -1.6074   -1.7875    4.2845 C   0  0  0  0  0
   -0.7222   -2.5606    5.0271 C   0  0  0  0  0
    0.6474   -2.5147    4.7488 C   0  0  0  0  0
    1.1015   -1.6995    3.6938 C   0  0  0  0  0
    1.6358   -3.2956    5.5758 C   0  0  0  0  0
    2.3812   -4.1567    4.8292 F   0  0  0  0  0
    2.5255   -2.4931    6.2238 F   0  0  0  0  0
    1.0523   -4.0563    6.5460 F   0  0  0  0  0
   -0.1051    0.8287   -1.9122 C   0  0  0  0  0
    1.0765    0.5919   -2.4369 N   0  0  0  0  0
    1.3830    1.2210   -3.6083 C   0  0  0  0  0
    0.6048    2.1024   -4.3372 C   0  0  0  0  0
    1.2132    2.5509   -5.5519 C   0  0  0  0  0
    2.4777    1.9935   -5.6678 C   0  0  0  0  0
    2.8929    0.9712   -4.3615 S   0  0  0  0  0
    0.7094    3.3905   -6.6358 C   0  0  0  0  0
   -0.4950    3.0807   -7.2801 C   0  0  0  0  0
   -0.9550    3.8679   -8.3397 C   0  0  0  0  0
   -0.1996    4.9508   -8.7862 C   0  0  0  0  0
    1.0122    5.2541   -8.1691 C   0  0  0  0  0
    1.4614    4.4826   -7.0945 C   0  0  0  0  0
   -0.6578    2.3800   -3.7662 N   0  0  0  0  0
   -1.0362    1.7270   -2.6061 C   0  0  0  0  0
   -2.3625    2.0439   -2.3678 C   0  0  0  0  0
   -2.7517    3.0067   -3.3271 C   0  0  0  0  0
   -1.6667    3.2261   -4.1485 C   0  0  0  0  0
    0.8564    1.8472    1.1867 H   0  0  0  0  0
   -0.3740    1.6447    2.4164 H   0  0  0  0  0
   -1.2820    1.9839    0.1136 H   0  0  0  0  0
   -1.8596    0.4759    0.7897 H   0  0  0  0  0
   -0.5455   -1.7264    0.0954 H   0  0  0  0  0
    0.6482   -1.5758   -1.1794 H   0  0  0  0  0
    1.7728   -1.7692    1.0309 H   0  0  0  0  0
    2.1103   -0.1970    0.3194 H   0  0  0  0  0
   -1.8640   -0.3692    2.7277 H   0  0  0  0  0
   -2.6725   -1.8188    4.5013 H   0  0  0  0  0
   -1.1054   -3.1880    5.8308 H   0  0  0  0  0
    2.1711   -1.6498    3.4903 H   0  0  0  0  0
    3.1870    2.1201   -6.4750 H   0  0  0  0  0
   -1.0871    2.2246   -6.9643 H   0  0  0  0  0
   -1.8995    3.6297   -8.8226 H   0  0  0  0  0
   -0.5512    5.5539   -9.6196 H   0  0  0  0  0
    1.6107    6.0884   -8.5264 H   0  0  0  0  0
    2.4097    4.7372   -6.6257 H   0  0  0  0  0
   -2.9789    1.6393   -1.5757 H   0  0  0  0  0
   -3.7151    3.4945   -3.4064 H   0  0  0  0  0
   -1.5525    3.9083   -4.9769 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 46  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 30  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 34  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 53  1  0  0  0
 33 34  2  0  0  0
 33 54  1  0  0  0
 34 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62902

>  <PubChem CID>
10576618

>  <Formula>
C26H21F3N4S

>  <Molecular Weight>
478.537000

>  <IUPAC Name>


>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=NC4=C(C(=CS4)C5=CC=CC=C5)N6C3=CC=C6

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=NC4=C(C(=CS4)C5=CC=CC=C5)N6C3=CC=C6

>  <InChI Std. ID>
InChI=1S/C26H21F3N4S/c27-26(28,29)19-8-4-9-20(16-19)31-12-14-32(15-13-31)24-22-10-5-11-33(22)23-21(17-34-25(23)30-24)18-6-2-1-3-7-18/h1-11,16-17H,12-15H2

>  <InChI Key>
HEUZTEKWBIBQQP-UHFFFAOYSA-N

