
 CHEMBL63713

 51 55  0  0  0  0  0  0  0  0999 V2000
    0.7723    1.2875   -1.5912 C   0  0  0  0  0
   -0.5713    1.8279   -2.1208 C   0  0  0  0  0
   -1.1419    0.9626   -3.1785 N   0  0  0  0  0
   -1.1201   -0.4806   -2.8299 C   0  0  0  0  0
    0.2361   -0.9332   -2.2462 C   0  0  0  0  0
    0.7329   -0.1121   -1.1131 N   0  0  0  0  0
   -0.1214   -0.3063    0.0788 C   0  0  0  0  0
    0.3557    0.4388    1.3440 C   0  0  0  0  0
   -0.4947    0.2959    2.6002 C   0  0  0  0  0
   -1.6278   -0.5414    2.6227 C   0  0  0  0  0
   -2.4307   -0.6560    3.7595 C   0  0  0  0  0
   -2.1200    0.0594    4.9060 C   0  0  0  0  0
   -1.0008    0.8865    4.9152 C   0  0  0  0  0
   -0.1726    1.0189    3.7777 C   0  0  0  0  0
    1.0117    1.9587    3.9205 C   0  0  0  0  0
    0.6166    3.2368    4.1902 F   0  0  0  0  0
    1.8258    1.6024    4.9558 F   0  0  0  0  0
    1.8266    2.0541    2.8359 F   0  0  0  0  0
   -2.3108    1.4326   -3.7967 C   0  0  0  0  0
   -3.4113    0.7166   -3.6570 N   0  0  0  0  0
   -4.5853    1.2361   -4.2267 C   0  0  0  0  0
   -4.6531    2.4116   -4.9108 C   0  0  0  0  0
   -3.5140    3.1538   -5.0956 N   0  0  0  0  0
   -2.3277    2.6829   -4.5679 C   0  0  0  0  0
   -1.3275    3.5544   -4.9586 C   0  0  0  0  0
   -1.9349    4.6097   -5.6833 C   0  0  0  0  0
   -3.2854    4.3404   -5.7466 C   0  0  0  0  0
   -6.1777    2.8120   -5.4741 S   0  0  0  0  0
   -6.8233    1.3639   -4.7841 C   0  0  0  0  0
   -5.8520    0.6120   -4.1426 C   0  0  0  0  0
    1.5130    1.3447   -2.4010 H   0  0  0  0  0
    1.1611    1.9533   -0.8141 H   0  0  0  0  0
   -0.3930    2.8378   -2.5005 H   0  0  0  0  0
   -1.2926    1.9237   -1.3004 H   0  0  0  0  0
   -1.9189   -0.7059   -2.1129 H   0  0  0  0  0
   -1.3162   -1.0699   -3.7342 H   0  0  0  0  0
    0.1718   -1.9860   -1.9440 H   0  0  0  0  0
    0.9904   -0.9036   -3.0439 H   0  0  0  0  0
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   -1.1587   -0.0216   -0.1290 H   0  0  0  0  0
    0.3856    1.5100    1.1184 H   0  0  0  0  0
    1.3721    0.0988    1.5778 H   0  0  0  0  0
   -1.9215   -1.1252    1.7539 H   0  0  0  0  0
   -3.3029   -1.3056    3.7438 H   0  0  0  0  0
   -2.7457   -0.0258    5.7907 H   0  0  0  0  0
   -0.7667    1.4427    5.8233 H   0  0  0  0  0
   -0.2721    3.4447   -4.7459 H   0  0  0  0  0
   -1.4405    5.4668   -6.1227 H   0  0  0  0  0
   -4.0922    4.8866   -6.2163 H   0  0  0  0  0
   -7.8768    1.1417   -4.8842 H   0  0  0  0  0
   -6.0474   -0.3277   -3.6434 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 30  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL63713

>  <PubChem CID>
10717512

>  <Formula>
C22H21F3N4S

>  <Molecular Weight>
430.493000

>  <IUPAC Name>


>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCC2=CC=CC=C2C(F)(F)F)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <Isomeric SMILES>
C1CN(CCN1CCC2=CC=CC=C2C(F)(F)F)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <InChI Std. ID>
InChI=1S/C22H21F3N4S/c23-22(24,25)17-5-2-1-4-16(17)7-10-27-11-13-28(14-12-27)20-19-6-3-9-29(19)21-18(26-20)8-15-30-21/h1-6,8-9,15H,7,10-14H2

>  <InChI Key>
FQHKGSXYDVSJCE-UHFFFAOYSA-N

