
 CHEMBL197187

 49 53  0  0  0  0  0  0  0  0999 V2000
    2.2049   -0.4254    1.5109 C   0  0  0  0  0
    3.0698   -0.0131    0.3272 C   0  0  0  0  0
    3.3058    1.5051    0.2572 C   0  0  0  0  0
    4.3466    1.8607   -0.8471 C   0  0  0  0  0
    4.5363    3.2995   -0.8510 N   0  0  0  0  0
    3.5581    4.0970   -0.3745 C   0  0  0  0  0
    3.9872    5.3876   -0.5293 C   0  0  0  0  0
    5.2962    5.2576   -1.1187 C   0  0  0  0  0
    5.6075    3.9475   -1.3257 N   0  0  0  0  0
    6.2251    6.3064   -1.5609 C   0  0  0  0  0
    6.4786    7.4970   -0.8556 C   0  0  0  0  0
    7.3515    8.4604   -1.3815 C   0  0  0  0  0
    8.0012    8.2263   -2.5858 C   0  0  0  0  0
    7.8029    7.0455   -3.2826 C   0  0  0  0  0
    6.9163    6.0943   -2.7749 C   0  0  0  0  0
    8.8462    9.1451   -3.0707 F   0  0  0  0  0
    5.8477    7.8343    0.7194 Cl  0  0  0  0  0
    3.1937    6.4281   -0.1704 N   0  0  0  0  0
    2.0033    6.0721    0.3931 C   0  0  0  0  0
    1.5419    4.7526    0.5423 C   0  0  0  0  0
    2.3415    3.6948    0.1372 C   0  0  0  0  0
    2.0228    2.3195    0.1763 N   0  0  0  0  0
    1.0731    1.9834   -0.9065 C   0  0  0  0  0
   -0.3450    2.1655   -0.4431 C   0  0  0  0  0
   -1.2032    3.2981   -0.9541 C   0  0  0  0  0
   -1.4791    1.8925   -1.4029 C   0  0  0  0  0
    1.1544    7.2117    0.8816 C   0  0  0  0  0
    2.0955   -1.5143    1.5351 H   0  0  0  0  0
    1.2034    0.0097    1.4524 H   0  0  0  0  0
    2.6622   -0.1122    2.4551 H   0  0  0  0  0
    2.6326   -0.3970   -0.5998 H   0  0  0  0  0
    4.0405   -0.5155    0.4278 H   0  0  0  0  0
    3.7642    1.7753    1.2225 H   0  0  0  0  0
    3.9926    1.5802   -1.8447 H   0  0  0  0  0
    5.3150    1.3909   -0.6489 H   0  0  0  0  0
    7.5474    9.3867   -0.8498 H   0  0  0  0  0
    8.3357    6.8679   -4.2114 H   0  0  0  0  0
    6.7662    5.1696   -3.3316 H   0  0  0  0  0
    0.5773    4.5548    0.9971 H   0  0  0  0  0
    1.1695    0.9334   -1.1929 H   0  0  0  0  0
    1.2792    2.5580   -1.8203 H   0  0  0  0  0
   -0.4845    1.8326    0.5796 H   0  0  0  0  0
   -0.7789    3.9886   -1.6744 H   0  0  0  0  0
   -1.8994    3.7560   -0.2606 H   0  0  0  0  0
   -2.3634    1.3997   -1.0142 H   0  0  0  0  0
   -1.2462    1.6360   -2.4301 H   0  0  0  0  0
    0.2848    6.8588    1.4449 H   0  0  0  0  0
    0.8021    7.8049    0.0327 H   0  0  0  0  0
    1.7445    7.8529    1.5446 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  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 22  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6 21  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
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 22 23  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
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 24 26  1  0  0  0
 24 25  1  0  0  0
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 26 45  1  0  0  0
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 27 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL197187

>  <PubChem CID>
11625175

>  <Formula>
C21H22ClFN4

>  <Molecular Weight>
384.883000

>  <IUPAC Name>


>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1CN2C3=C(C(=N2)C4=C(C=C(C=C4)F)Cl)N=C(C=C3N1CC5CC5)C

>  <Isomeric SMILES>
CC[C@H]1CN2C3=C(C(=N2)C4=C(C=C(C=C4)F)Cl)N=C(C=C3N1CC5CC5)C

>  <InChI Std. ID>
InChI=1S/C21H22ClFN4/c1-3-15-11-27-21-18(26(15)10-13-4-5-13)8-12(2)24-20(21)19(25-27)16-7-6-14(23)9-17(16)22/h6-9,13,15H,3-5,10-11H2,1-2H3/t15-/m0/s1

>  <InChI Key>
ARYJCXXWKBMCHJ-HNNXBMFYSA-N

