
 CHEMBL2204469

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.7539    0.9152   -1.7338 C   0  0  0  0  0
    3.9141    0.1423   -0.7724 C   0  0  0  0  0
    2.9161    0.5727    0.0950 C   0  0  0  0  0
    2.4815   -0.5746    0.8410 C   0  0  0  0  0
    3.1995   -1.6806    0.3812 C   0  0  0  0  0
    4.0665   -1.2205   -0.5921 N   0  0  0  0  0
    4.9848   -2.0773   -1.3354 C   0  0  0  0  0
    6.3187   -2.2339   -0.6560 C   0  0  0  0  0
    6.7338   -1.6838    0.3490 O   0  0  0  0  0
    7.1191   -3.0990   -1.3208 O   0  0  0  0  0
    2.9976   -2.9723    0.9046 C   0  0  0  0  0
    2.0425   -3.1358    1.9105 C   0  0  0  0  0
    1.3298   -2.0459    2.3820 C   0  0  0  0  0
    1.5373   -0.7671    1.8728 C   0  0  0  0  0
    0.4209   -2.2262    3.3503 F   0  0  0  0  0
    2.4002    1.9739    0.2730 C   0  0  0  0  0
    0.9230    2.0765   -0.0739 C   0  0  0  0  0
    0.0563    1.9884    0.8867 N   0  0  0  0  0
   -1.2824    2.0246    0.5661 N   0  0  0  0  0
   -1.7658    2.1937   -0.7222 C   0  0  0  0  0
   -2.9535    2.2313   -1.0350 O   0  0  0  0  0
   -0.7426    2.3261   -1.7825 C   0  0  0  0  0
    0.5581    2.2596   -1.4948 C   0  0  0  0  0
   -2.2103    1.8184    1.6733 C   0  0  0  0  0
   -2.5995    3.1070    2.3489 C   0  0  0  0  0
   -1.8545    3.5975    3.4271 C   0  0  0  0  0
   -2.1906    4.7907    4.0557 C   0  0  0  0  0
   -3.2883    5.5047    3.5979 C   0  0  0  0  0
   -4.0469    5.0470    2.5253 C   0  0  0  0  0
   -3.7008    3.8503    1.8959 C   0  0  0  0  0
   -3.6242    6.6542    4.1979 F   0  0  0  0  0
   -0.8003    2.9073    3.8846 F   0  0  0  0  0
    4.5107    0.6363   -2.7639 H   0  0  0  0  0
    5.8177    0.7225   -1.5597 H   0  0  0  0  0
    4.6006    1.9929   -1.6364 H   0  0  0  0  0
    5.1294   -1.6467   -2.3300 H   0  0  0  0  0
    4.5125   -3.0577   -1.4511 H   0  0  0  0  0
    7.9467   -3.1061   -0.7920 H   0  0  0  0  0
    3.5633   -3.8285    0.5528 H   0  0  0  0  0
    1.8559   -4.1163    2.3374 H   0  0  0  0  0
    0.9668    0.0602    2.2809 H   0  0  0  0  0
    2.9518    2.6870   -0.3476 H   0  0  0  0  0
    2.5451    2.2870    1.3139 H   0  0  0  0  0
   -1.1107    2.4616   -2.7912 H   0  0  0  0  0
    1.3339    2.3363   -2.2433 H   0  0  0  0  0
   -1.7496    1.1305    2.3938 H   0  0  0  0  0
   -3.1098    1.3097    1.3049 H   0  0  0  0  0
   -1.6047    5.1554    4.8906 H   0  0  0  0  0
   -4.9004    5.6245    2.1839 H   0  0  0  0  0
   -4.2897    3.4984    1.0498 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 49  1  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204469

>  <PubChem CID>
52920263

>  <Formula>
C23H18F3N3O3

>  <Molecular Weight>
441.410000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)CC3=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)CC3=NN(C(=O)C=C3)CC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C23H18F3N3O3/c1-13-18(19-8-15(24)4-6-21(19)28(13)12-23(31)32)10-17-5-7-22(30)29(27-17)11-14-2-3-16(25)9-20(14)26/h2-9H,10-12H2,1H3,(H,31,32)

>  <InChI Key>
ZTPOWDSDKMQVBU-UHFFFAOYSA-N

