
 CHEMBL1338308

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.4431    1.4960    0.5596 C   0  0  0  0  0
    1.6467    0.6531    0.3302 C   0  0  0  0  0
    2.9699    0.9917    0.1283 C   0  0  0  0  0
    3.5063    2.2771   -0.0749 C   0  0  0  0  0
    4.8688    2.2498   -0.1878 N   0  0  0  0  0
    5.6680    1.0414   -0.1146 N   0  0  0  0  0
    5.1491   -0.2020    0.0829 C   0  0  0  0  0
    3.7380   -0.2321    0.2157 C   0  0  0  0  0
    2.8944   -1.2524    0.4542 N   0  0  0  0  0
    1.6391   -0.7392    0.3617 N   0  0  0  0  0
    0.5311   -1.6398    0.3183 C   0  0  0  0  0
    0.6711   -2.9246    0.8635 C   0  0  0  0  0
   -0.4012   -3.8211    0.8425 C   0  0  0  0  0
   -1.6074   -3.4525    0.2508 C   0  0  0  0  0
   -1.7427   -2.1925   -0.3270 C   0  0  0  0  0
   -0.6781   -1.2860   -0.2960 C   0  0  0  0  0
    6.1536   -1.6409    0.1699 S   0  0  0  0  0
    7.7986   -0.8763   -0.0355 C   0  0  0  0  0
    8.9269   -1.8995    0.0008 C   0  0  0  0  0
    9.9867   -1.7074   -0.5927 O   0  0  0  0  0
    8.7191   -2.9944    0.8024 N   0  0  0  0  0
    9.7118   -4.0278    0.9728 C   0  0  0  0  0
    9.0613   -5.3497    1.2897 C   0  0  0  0  0
    8.1829   -5.9411    0.3700 C   0  0  0  0  0
    7.5971   -7.1679    0.6568 C   0  0  0  0  0
    7.8682   -7.8297    1.8489 C   0  0  0  0  0
    8.7388   -7.2525    2.7709 C   0  0  0  0  0
    9.3327   -6.0172    2.4936 C   0  0  0  0  0
    6.7591   -7.7236   -0.2285 F   0  0  0  0  0
    2.8238    3.5966   -0.1741 C   0  0  0  0  0
   -0.2869    0.9962    1.2050 H   0  0  0  0  0
   -0.0341    1.7623   -0.3874 H   0  0  0  0  0
    0.7044    2.4221    1.0789 H   0  0  0  0  0
    1.6037   -3.2355    1.3316 H   0  0  0  0  0
   -0.2912   -4.8069    1.2860 H   0  0  0  0  0
   -2.4379   -4.1545    0.2269 H   0  0  0  0  0
   -2.6745   -1.9190   -0.8163 H   0  0  0  0  0
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    7.9808   -0.1548    0.7671 H   0  0  0  0  0
    7.8399   -0.3695   -1.0045 H   0  0  0  0  0
    7.8337   -3.0761    1.2904 H   0  0  0  0  0
   10.3693   -3.7064    1.7885 H   0  0  0  0  0
   10.3254   -4.1223    0.0716 H   0  0  0  0  0
    7.9505   -5.4525   -0.5729 H   0  0  0  0  0
    7.4020   -8.7893    2.0486 H   0  0  0  0  0
    8.9587   -7.7643    3.7047 H   0  0  0  0  0
   10.0124   -5.5821    3.2243 H   0  0  0  0  0
    3.5083    4.3550   -0.5675 H   0  0  0  0  0
    2.4899    3.9230    0.8147 H   0  0  0  0  0
    1.9662    3.5392   -0.8495 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 37  1  0  0  0
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 17 18  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1338308

>  <PubChem CID>
16023198

>  <Formula>
C22H20FN5OS

>  <Molecular Weight>
421.494000

>  <IUPAC Name>
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(3-fluorophenyl)methyl]acetamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C2C(=NN=C(C2=NN1C3=CC=CC=C3)SCC(=O)NCC4=CC(=CC=C4)F)C

>  <Isomeric SMILES>
CC1=C2C(=NN=C(C2=NN1C3=CC=CC=C3)SCC(=O)NCC4=CC(=CC=C4)F)C

>  <InChI Std. ID>
InChI=1S/C22H20FN5OS/c1-14-20-15(2)28(18-9-4-3-5-10-18)27-21(20)22(26-25-14)30-13-19(29)24-12-16-7-6-8-17(23)11-16/h3-11H,12-13H2,1-2H3,(H,24,29)

>  <InChI Key>
ADSMEZQTRSXKTQ-UHFFFAOYSA-N

