
 CHEMBL2204471

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.8726   -0.2497   -0.3686 C   0  0  0  0  0
    2.3328   -0.0488   -0.1236 C   0  0  0  0  0
    3.0373    1.1137    0.1842 C   0  0  0  0  0
    4.4303    0.7744    0.1814 C   0  0  0  0  0
    4.5335   -0.6017   -0.0359 C   0  0  0  0  0
    3.2467   -1.0851   -0.1876 N   0  0  0  0  0
    2.9265   -2.4889   -0.3951 C   0  0  0  0  0
    2.7511   -3.2151    0.9075 C   0  0  0  0  0
    3.6274   -3.7705    1.5511 O   0  0  0  0  0
    1.4786   -3.2078    1.3574 O   0  0  0  0  0
    5.7772   -1.2610   -0.0586 C   0  0  0  0  0
    6.9323   -0.4977    0.1274 C   0  0  0  0  0
    6.8431    0.8689    0.3386 C   0  0  0  0  0
    5.6130    1.5202    0.3764 C   0  0  0  0  0
    7.9654    1.5789    0.5177 F   0  0  0  0  0
    2.4820    2.4353    0.4362 C   0  0  0  0  0
    3.0145    3.4629   -0.1406 N   0  0  0  0  0
    2.4610    4.7030    0.1432 N   0  0  0  0  0
    1.3935    4.8938    1.0117 C   0  0  0  0  0
    0.8890    5.9759    1.2943 O   0  0  0  0  0
    0.8530    3.6763    1.6547 C   0  0  0  0  0
    1.3677    2.4732    1.3970 C   0  0  0  0  0
    3.0579    5.8517   -0.5315 C   0  0  0  0  0
    2.6211    5.9683   -1.9705 C   0  0  0  0  0
    1.5858    6.8361   -2.3335 C   0  0  0  0  0
    1.1618    6.9484   -3.6526 C   0  0  0  0  0
    1.7825    6.1789   -4.6254 C   0  0  0  0  0
    2.8118    5.3022   -4.2984 C   0  0  0  0  0
    3.2295    5.1925   -2.9709 C   0  0  0  0  0
    1.3840    6.2799   -5.9001 F   0  0  0  0  0
    0.9873    7.5918   -1.4033 F   0  0  0  0  0
    0.7003   -0.8429   -1.2718 H   0  0  0  0  0
    0.3571    0.7027   -0.5235 H   0  0  0  0  0
    0.4068   -0.7556    0.4821 H   0  0  0  0  0
    3.7297   -2.9617   -0.9687 H   0  0  0  0  0
    2.0250   -2.5810   -1.0060 H   0  0  0  0  0
    1.5236   -3.6843    2.2148 H   0  0  0  0  0
    5.8555   -2.3334   -0.2097 H   0  0  0  0  0
    7.9095   -0.9710    0.1128 H   0  0  0  0  0
    5.5790    2.5909    0.5504 H   0  0  0  0  0
    0.0381    3.8236    2.3518 H   0  0  0  0  0
    1.0145    1.5731    1.8773 H   0  0  0  0  0
    4.1491    5.7444   -0.4835 H   0  0  0  0  0
    2.8222    6.7737    0.0125 H   0  0  0  0  0
    0.3595    7.6273   -3.9149 H   0  0  0  0  0
    3.2795    4.7071   -5.0768 H   0  0  0  0  0
    4.0247    4.4948   -2.7130 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 40  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 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
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 28 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204471

>  <PubChem CID>
52920034

>  <Formula>
C22H16F3N3O3

>  <Molecular Weight>
427.383000

>  <IUPAC Name>
2-[3-[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]-5-fluoro-2-methylindol-1-yl]acetic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)C3=NN(C(=O)C=C3)CC4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)C3=NN(C(=O)C=C3)CC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C22H16F3N3O3/c1-12-22(16-8-14(23)4-6-19(16)27(12)11-21(30)31)18-5-7-20(29)28(26-18)10-13-2-3-15(24)9-17(13)25/h2-9H,10-11H2,1H3,(H,30,31)

>  <InChI Key>
AIFFYVVEYRZFLH-UHFFFAOYSA-N

