
 FK-838

 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.8329   -1.9894    1.2358 C   0  0  0  0  0
   -0.7254   -2.5696    1.8542 C   0  0  0  0  0
    0.5683   -2.1667    1.5072 C   0  0  0  0  0
    0.7643   -1.1909    0.5222 C   0  0  0  0  0
   -0.3609   -0.6107   -0.0879 C   0  0  0  0  0
   -1.6519   -1.0060    0.2667 C   0  0  0  0  0
    2.1051   -0.7156    0.1619 C   0  0  0  0  0
    2.2732    0.6023   -0.0158 N   0  0  0  0  0
    3.5873    0.7830   -0.2394 N   0  0  0  0  0
    4.2280    2.0063   -0.4404 C   0  0  0  0  0
    5.5514    2.0469   -0.6676 C   0  0  0  0  0
    6.2867    0.7959   -0.7006 C   0  0  0  0  0
    5.6751   -0.3886   -0.5098 C   0  0  0  0  0
    4.2673   -0.4314   -0.2612 C   0  0  0  0  0
    3.3345   -1.4338   -0.0312 C   0  0  0  0  0
    3.6299   -2.8584    0.0030 C   0  0  0  0  0
    4.7692   -3.2532    0.4826 N   0  0  0  0  0
    5.0113   -4.6155    0.5345 N   0  0  0  0  0
    4.0677   -5.5747    0.1812 C   0  0  0  0  0
    4.1987   -6.7873    0.3256 O   0  0  0  0  0
    2.8273   -5.0614   -0.4391 C   0  0  0  0  0
    2.5986   -3.7516   -0.5497 C   0  0  0  0  0
    6.2549   -5.0189    1.1901 C   0  0  0  0  0
    7.1986   -5.8448    0.3061 C   0  0  0  0  0
    7.6539   -5.1307   -0.9645 C   0  0  0  0  0
    8.5182   -3.9363   -0.6738 C   0  0  0  0  0
    9.1778   -3.7307    0.3305 O   0  0  0  0  0
    8.5607   -3.0740   -1.7078 O   0  0  0  0  0
   -2.8385   -2.2900    1.5207 H   0  0  0  0  0
   -0.8720   -3.3233    2.6236 H   0  0  0  0  0
    1.4113   -2.6042    2.0355 H   0  0  0  0  0
   -0.2336    0.1743   -0.8318 H   0  0  0  0  0
   -2.5113   -0.5331   -0.2025 H   0  0  0  0  0
    3.5986    2.8849   -0.3996 H   0  0  0  0  0
    6.0788    2.9805   -0.8250 H   0  0  0  0  0
    7.3559    0.8452   -0.8830 H   0  0  0  0  0
    6.2455   -1.3120   -0.5355 H   0  0  0  0  0
    2.1280   -5.8046   -0.7999 H   0  0  0  0  0
    1.7099   -3.3622   -1.0249 H   0  0  0  0  0
    5.9802   -5.6181    2.0664 H   0  0  0  0  0
    6.7662   -4.1229    1.5602 H   0  0  0  0  0
    6.7147   -6.7844    0.0172 H   0  0  0  0  0
    8.0745   -6.1242    0.9052 H   0  0  0  0  0
    6.7873   -4.8186   -1.5561 H   0  0  0  0  0
    8.2496   -5.8212   -1.5729 H   0  0  0  0  0
    9.1858   -2.3811   -1.4090 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
FK-838

>  <PubChem CID>
3035594

>  <Formula>
C21H18N4O3

>  <Molecular Weight>
374.400000

>  <IUPAC Name>
4-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]butanoic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=NN(C(=O)C=C4)CCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=NN(C(=O)C=C4)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H18N4O3/c26-18-12-11-16(22-25(18)14-6-10-19(27)28)20-17-9-4-5-13-24(17)23-21(20)15-7-2-1-3-8-15/h1-5,7-9,11-13H,6,10,14H2,(H,27,28)

>  <InChI Key>
FKJPZJACCBMNKZ-UHFFFAOYSA-N

