
 CHEMBL293219

 55 60  0  0  0  0  0  0  0  0999 V2000
    0.5943    1.1421   -0.0074 C   0  0  0  0  0
   -0.8594    1.0571    0.5034 C   0  0  0  0  0
   -1.5969   -0.0120   -0.2097 N   0  0  0  0  0
   -0.9226   -1.3187   -0.0014 C   0  0  0  0  0
    0.5553   -1.2896   -0.4589 C   0  0  0  0  0
    1.2926   -0.1550    0.1728 N   0  0  0  0  0
    2.6653   -0.1824   -0.1358 C   0  0  0  0  0
    3.2866    0.7289   -0.9998 C   0  0  0  0  0
    4.6539    0.6528   -1.2788 C   0  0  0  0  0
    5.4347   -0.3357   -0.6877 C   0  0  0  0  0
    4.8520   -1.2592    0.1884 C   0  0  0  0  0
    3.4727   -1.1712    0.4505 C   0  0  0  0  0
    5.6763   -2.3309    0.8514 C   0  0  0  0  0
    5.6301   -2.2636    2.2117 F   0  0  0  0  0
    5.2587   -3.5863    0.5255 F   0  0  0  0  0
    6.9992   -2.2837    0.5235 F   0  0  0  0  0
   -2.1301    0.2701   -1.4734 C   0  0  0  0  0
   -1.7421   -0.4720   -2.4948 N   0  0  0  0  0
   -2.2710   -0.1467   -3.7561 C   0  0  0  0  0
   -3.1351    0.8769   -3.9855 C   0  0  0  0  0
   -3.5692    1.6457   -2.9360 N   0  0  0  0  0
   -3.1049    1.3529   -1.6696 C   0  0  0  0  0
   -3.7688    2.1854   -0.7859 C   0  0  0  0  0
   -4.5995    3.0461   -1.5449 C   0  0  0  0  0
   -4.4491    2.6974   -2.8708 C   0  0  0  0  0
   -3.6108    1.0549   -5.5757 S   0  0  0  0  0
   -2.6737   -0.3325   -6.0445 C   0  0  0  0  0
   -1.9840   -0.8518   -4.9498 C   0  0  0  0  0
   -2.6729   -0.7953   -7.4440 C   0  0  0  0  0
   -1.5137   -1.3578   -8.0006 C   0  0  0  0  0
   -1.5007   -1.8196   -9.3218 C   0  0  0  0  0
   -2.6479   -1.7264  -10.1059 C   0  0  0  0  0
   -3.8080   -1.1760   -9.5706 C   0  0  0  0  0
   -3.8213   -0.7179   -8.2494 C   0  0  0  0  0
    0.5757    1.4271   -1.0671 H   0  0  0  0  0
    1.1155    1.9250    0.5576 H   0  0  0  0  0
   -1.3362    2.0330    0.3844 H   0  0  0  0  0
   -0.8647    0.8323    1.5768 H   0  0  0  0  0
   -0.9625   -1.5545    1.0694 H   0  0  0  0  0
   -1.4655   -2.1225   -0.5122 H   0  0  0  0  0
    1.0089   -2.2479   -0.1804 H   0  0  0  0  0
    0.6147   -1.1993   -1.5505 H   0  0  0  0  0
    2.7185    1.5078   -1.4983 H   0  0  0  0  0
    5.1060    1.3683   -1.9624 H   0  0  0  0  0
    6.4993   -0.3808   -0.9132 H   0  0  0  0  0
    3.0210   -1.8776    1.1461 H   0  0  0  0  0
   -3.6724    2.1734    0.2914 H   0  0  0  0  0
   -5.2509    3.8243   -1.1678 H   0  0  0  0  0
   -4.9156    3.0947   -3.7618 H   0  0  0  0  0
   -1.3317   -1.7140   -5.0027 H   0  0  0  0  0
   -0.6005   -1.4364   -7.4147 H   0  0  0  0  0
   -0.5933   -2.2511   -9.7366 H   0  0  0  0  0
   -2.6378   -2.0845  -11.1311 H   0  0  0  0  0
   -4.7078   -1.1054  -10.1762 H   0  0  0  0  0
   -4.7503   -0.3108   -7.8573 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 22  1  0  0  0
 18 19  1  0  0  0
 19 28  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 51  1  0  0  0
 31 32  2  0  0  0
 31 52  1  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>
CHEMBL293219

>  <PubChem CID>
10790813

>  <Formula>
C26H21F3N4S

>  <Molecular Weight>
478.537000

>  <IUPAC Name>


>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=NC4=C(N5C3=CC=C5)SC(=C4)C6=CC=CC=C6

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=NC4=C(N5C3=CC=C5)SC(=C4)C6=CC=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)25-21(30-24)17-23(34-25)18-6-2-1-3-7-18/h1-11,16-17H,12-15H2

>  <InChI Key>
LBCCJNLNXBZJDX-UHFFFAOYSA-N

