
 CHEMBL63905

 42 46  0  0  0  0  0  0  0  0999 V2000
    0.6206    1.2453    0.0564 C   0  0  0  0  0
   -0.8711    1.2569    0.4627 C   0  0  0  0  0
   -1.5689    0.0399   -0.0065 N   0  0  0  0  0
   -0.8857   -1.1983    0.4330 C   0  0  0  0  0
    0.6122   -1.2094    0.0597 C   0  0  0  0  0
    1.2727    0.0214    0.5708 N   0  0  0  0  0
    2.6702   -0.0448    0.5494 C   0  0  0  0  0
    3.3201   -0.8814    1.4753 C   0  0  0  0  0
    4.7128   -0.9757    1.5229 C   0  0  0  0  0
    5.4736   -0.2327    0.6333 C   0  0  0  0  0
    4.8662    0.6006   -0.2950 C   0  0  0  0  0
    3.4706    0.6965   -0.3325 C   0  0  0  0  0
    6.8096   -0.3176    0.6723 F   0  0  0  0  0
   -2.2290    0.0607   -1.2331 C   0  0  0  0  0
   -1.8425   -0.7802   -2.1728 N   0  0  0  0  0
   -2.5431   -0.7257   -3.3936 C   0  0  0  0  0
   -3.5781    0.1214   -3.6517 C   0  0  0  0  0
   -4.0025    0.9905   -2.6783 N   0  0  0  0  0
   -3.3536    0.9780   -1.4619 C   0  0  0  0  0
   -4.0036    1.8771   -0.6352 C   0  0  0  0  0
   -5.0394    2.4821   -1.3896 C   0  0  0  0  0
   -5.0132    1.9196   -2.6479 C   0  0  0  0  0
   -4.2468   -0.0215   -5.1792 S   0  0  0  0  0
   -3.1225   -1.2770   -5.5626 C   0  0  0  0  0
   -2.2645   -1.5508   -4.5095 C   0  0  0  0  0
    0.7009    1.2918   -1.0370 H   0  0  0  0  0
    1.0990    2.1369    0.4796 H   0  0  0  0  0
   -1.3336    2.1673    0.0694 H   0  0  0  0  0
   -0.9537    1.3016    1.5556 H   0  0  0  0  0
   -0.9816   -1.2633    1.5241 H   0  0  0  0  0
   -1.3836   -2.0870    0.0274 H   0  0  0  0  0
    1.0623   -2.1110    0.4917 H   0  0  0  0  0
    0.7328   -1.2653   -1.0296 H   0  0  0  0  0
    2.7306   -1.4481    2.1924 H   0  0  0  0  0
    5.2015   -1.6144    2.2501 H   0  0  0  0  0
    5.4782    1.1719   -0.9856 H   0  0  0  0  0
    3.0245    1.3482   -1.0778 H   0  0  0  0  0
   -3.7642    2.0715    0.4012 H   0  0  0  0  0
   -5.7388    3.2345   -1.0481 H   0  0  0  0  0
   -5.6421    2.0927   -3.5109 H   0  0  0  0  0
   -3.1523   -1.7467   -6.5360 H   0  0  0  0  0
   -1.4885   -2.3033   -4.5454 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  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 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 25  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL63905

>  <PubChem CID>
10689339

>  <Formula>
C19H17FN4S

>  <Molecular Weight>
352.431000

>  <IUPAC Name>


>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C2=CC=C(C=C2)F)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=C(C=C2)F)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <InChI Std. ID>
InChI=1S/C19H17FN4S/c20-14-3-5-15(6-4-14)22-9-11-23(12-10-22)18-17-2-1-8-24(17)19-16(21-18)7-13-25-19/h1-8,13H,9-12H2

>  <InChI Key>
JELVCMOTKGSBCH-UHFFFAOYSA-N

