
 CHEMBL63845

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.6328    1.2078    0.3610 C   0  0  0  0  0
   -0.8620    1.1458    0.7501 C   0  0  0  0  0
   -1.5510    0.0385    0.0497 N   0  0  0  0  0
   -0.8758   -1.2593    0.2917 C   0  0  0  0  0
    0.6293   -1.2149   -0.0551 C   0  0  0  0  0
    1.2871   -0.0862    0.6588 N   0  0  0  0  0
    2.6862   -0.1397    0.6046 C   0  0  0  0  0
    3.4707    0.7387   -0.1514 C   0  0  0  0  0
    4.8665    0.6480   -0.1525 C   0  0  0  0  0
    5.5074   -0.3216    0.6146 C   0  0  0  0  0
    4.7559   -1.2131    1.3876 C   0  0  0  0  0
    3.3532   -1.1132    1.3668 C   0  0  0  0  0
    5.4181   -2.2606    2.2442 C   0  0  0  0  0
    5.1159   -2.1247    3.5657 F   0  0  0  0  0
    5.0453   -3.5264    1.9050 F   0  0  0  0  0
    6.7793   -2.2438    2.1727 F   0  0  0  0  0
   -2.1089    0.2832   -1.2041 C   0  0  0  0  0
   -1.6504   -0.3767   -2.2482 N   0  0  0  0  0
   -2.2231   -0.1104   -3.4579 C   0  0  0  0  0
   -3.2505    0.7688   -3.7245 C   0  0  0  0  0
   -3.6453    0.8271   -5.0802 C   0  0  0  0  0
   -2.8774   -0.0314   -5.8392 C   0  0  0  0  0
   -1.7136   -0.8776   -4.8973 S   0  0  0  0  0
   -3.7572    1.4634   -2.6166 N   0  0  0  0  0
   -3.2123    1.2399   -1.3700 C   0  0  0  0  0
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   -4.9053    2.7306   -1.2011 C   0  0  0  0  0
   -4.7725    2.3773   -2.5278 C   0  0  0  0  0
    0.7195    1.4456   -0.7068 H   0  0  0  0  0
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   -0.9548    0.9828    1.8310 H   0  0  0  0  0
   -0.9898   -1.5031    1.3559 H   0  0  0  0  0
   -1.3703   -2.0655   -0.2628 H   0  0  0  0  0
    1.0707   -2.1761    0.2335 H   0  0  0  0  0
    0.7689   -1.0958   -1.1367 H   0  0  0  0  0
    3.0122    1.5022   -0.7726 H   0  0  0  0  0
    5.4514    1.3386   -0.7551 H   0  0  0  0  0
    6.5947   -0.3752    0.6087 H   0  0  0  0  0
    2.7657   -1.7925    1.9840 H   0  0  0  0  0
   -4.4343    1.4454   -5.4889 H   0  0  0  0  0
   -2.9377   -0.2105   -6.9040 H   0  0  0  0  0
   -3.7798    2.0284    0.6024 H   0  0  0  0  0
   -5.6341    3.4244   -0.8012 H   0  0  0  0  0
   -5.3261    2.6896   -3.4021 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  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 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
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 12 40  1  0  0  0
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 13 14  1  0  0  0
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 19 23  1  0  0  0
 19 20  2  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
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 27 44  1  0  0  0
 28 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL63845

>  <PubChem CID>
10573164

>  <Formula>
C20H17F3N4S

>  <Molecular Weight>
402.439000

>  <IUPAC Name>


>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=NC4=C(C=CS4)N5C3=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=NC4=C(C=CS4)N5C3=CC=C5

>  <InChI Std. ID>
InChI=1S/C20H17F3N4S/c21-20(22,23)14-3-1-4-15(13-14)25-8-10-26(11-9-25)18-16-5-2-7-27(16)17-6-12-28-19(17)24-18/h1-7,12-13H,8-11H2

>  <InChI Key>
HGYNWZFKHCMJGM-UHFFFAOYSA-N

