
 CHEMBL2391275

 55 58  0  0  0  0  0  0  0  0999 V2000
    8.2836    5.3256    2.8344 C   0  0  0  0  0
    7.2550    4.5069    3.3774 O   0  0  0  0  0
    6.4242    3.9042    2.4727 C   0  0  0  0  0
    5.1847    3.5115    2.9789 C   0  0  0  0  0
    4.2507    2.8840    2.1555 C   0  0  0  0  0
    4.5585    2.6314    0.8197 C   0  0  0  0  0
    5.8030    3.0066    0.2967 C   0  0  0  0  0
    6.7361    3.6400    1.1371 C   0  0  0  0  0
    6.1455    2.7097   -1.1458 C   0  0  0  0  0
    6.7753    1.3570   -1.3403 C   0  0  0  0  0
    8.0974    1.1559   -1.2778 C   0  0  0  0  0
    8.6213   -0.2047   -1.5317 C   0  0  0  0  0
    7.8552   -1.1980   -1.8758 N   0  0  0  0  0
    6.4962   -0.9907   -1.9331 N   0  0  0  0  0
    5.8765    0.2263   -1.6843 C   0  0  0  0  0
    4.6628    0.3996   -1.7711 O   0  0  0  0  0
    5.6707   -2.1424   -2.3030 C   0  0  0  0  0
    5.4490   -2.2266   -3.8161 C   0  0  0  0  0
    4.5102   -2.8716   -4.2784 O   0  0  0  0  0
    6.4793   -1.6590   -4.5484 N   0  0  0  0  0
    6.6046   -1.5606   -5.9449 C   0  0  0  0  0
    5.6228   -1.9823   -6.8467 C   0  0  0  0  0
    5.8205   -1.8430   -8.2244 C   0  0  0  0  0
    6.9984   -1.2808   -8.6969 C   0  0  0  0  0
    7.9838   -0.8521   -7.8178 C   0  0  0  0  0
    7.7858   -0.9903   -6.4416 C   0  0  0  0  0
    7.1870   -1.1481  -10.0162 F   0  0  0  0  0
   10.1042   -0.4473   -1.3986 C   0  0  0  0  0
   10.5879   -1.7482   -1.6390 C   0  0  0  0  0
   11.9499   -2.0441   -1.5205 C   0  0  0  0  0
   12.8385   -1.0422   -1.1604 C   0  0  0  0  0
   12.3900    0.2482   -0.9156 C   0  0  0  0  0
   11.0268    0.5469   -1.0318 C   0  0  0  0  0
   14.1426   -1.3212   -1.0445 F   0  0  0  0  0
    8.7513    5.8673    3.6622 H   0  0  0  0  0
    7.8762    6.0664    2.1377 H   0  0  0  0  0
    9.0587    4.7189    2.3558 H   0  0  0  0  0
    4.9414    3.7050    4.0207 H   0  0  0  0  0
    3.2837    2.5908    2.5556 H   0  0  0  0  0
    3.8222    2.1351    0.1884 H   0  0  0  0  0
    7.7049    3.9110    0.7321 H   0  0  0  0  0
    6.8268    3.4900   -1.5129 H   0  0  0  0  0
    5.2504    2.8248   -1.7703 H   0  0  0  0  0
    8.7558    1.9796   -1.0521 H   0  0  0  0  0
    4.6948   -2.0672   -1.8127 H   0  0  0  0  0
    6.1676   -3.0602   -1.9706 H   0  0  0  0  0
    7.2389   -1.2913   -3.9786 H   0  0  0  0  0
    4.6876   -2.4192   -6.5095 H   0  0  0  0  0
    5.0591   -2.1702   -8.9253 H   0  0  0  0  0
    8.8972   -0.4151   -8.2077 H   0  0  0  0  0
    8.5664   -0.6521   -5.7654 H   0  0  0  0  0
    9.9081   -2.5530   -1.9134 H   0  0  0  0  0
   12.3173   -3.0497   -1.7022 H   0  0  0  0  0
   13.1035    1.0156   -0.6297 H   0  0  0  0  0
   10.7329    1.5678   -0.8189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
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 12 13  2  0  0  0
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 17 18  1  0  0  0
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 18 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2391275

>  <PubChem CID>
71698877

>  <Formula>
C26H21F2N3O3

>  <Molecular Weight>
461.469000

>  <IUPAC Name>
N-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]acetamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)F)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)F)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C26H21F2N3O3/c1-34-23-4-2-3-17(14-23)13-19-15-24(18-5-7-20(27)8-6-18)30-31(26(19)33)16-25(32)29-22-11-9-21(28)10-12-22/h2-12,14-15H,13,16H2,1H3,(H,29,32)

>  <InChI Key>
LITVUNWCYHVEEV-UHFFFAOYSA-N

