
 CHEMBL3697590

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.2048   -0.4661    1.4320 C   0  0  0  0  0
    2.4184   -0.2148    0.5787 C   0  0  0  0  0
    2.6313    0.9993   -0.1032 C   0  0  0  0  0
    3.7829    1.1592   -0.8917 C   0  0  0  0  0
    4.7353    0.1423   -0.9789 C   0  0  0  0  0
    4.5651   -1.0345   -0.2524 C   0  0  0  0  0
    3.4034   -1.2154    0.5039 C   0  0  0  0  0
    5.4264   -2.1063   -0.2898 O   0  0  0  0  0
    6.7882   -1.8766   -0.4484 C   0  0  0  0  0
    7.5261   -2.8746   -1.0906 C   0  0  0  0  0
    8.8930   -2.6564   -1.2627 C   0  0  0  0  0
    9.4750   -1.5022   -0.7408 C   0  0  0  0  0
    8.6681   -0.5997   -0.0678 C   0  0  0  0  0
    7.3397   -0.7624    0.0953 N   0  0  0  0  0
    6.8567   -3.9753   -1.5475 O   0  0  0  0  0
    7.6006   -5.1804   -1.5115 C   0  0  0  0  0
    6.7133   -6.2061   -1.4877 F   0  0  0  0  0
    8.2967   -5.2919   -2.6697 F   0  0  0  0  0
    1.6798    2.1225   -0.0314 C   0  0  0  0  0
    0.7093    2.2933   -0.9494 C   0  0  0  0  0
   -0.2211    3.4482   -0.8097 C   0  0  0  0  0
   -1.1145    3.6574   -1.6232 O   0  0  0  0  0
   -0.0326    4.2592    0.2756 N   0  0  0  0  0
    0.9422    4.1311    1.2120 N   0  0  0  0  0
    1.7625    3.1353    1.0703 C   0  0  0  0  0
    2.8546    2.9962    2.1094 C   0  0  0  0  0
    0.4351    1.4094   -2.1325 C   0  0  0  0  0
    1.3880   -0.1227    2.4544 H   0  0  0  0  0
    0.9660   -1.5350    1.4593 H   0  0  0  0  0
    0.3173    0.0380    1.0381 H   0  0  0  0  0
    3.9503    2.0823   -1.4435 H   0  0  0  0  0
    5.6084    0.2905   -1.6076 H   0  0  0  0  0
    3.2680   -2.1530    1.0400 H   0  0  0  0  0
    9.5198   -3.3522   -1.8133 H   0  0  0  0  0
   10.5361   -1.3088   -0.8600 H   0  0  0  0  0
    9.0804    0.3083    0.3643 H   0  0  0  0  0
    8.2705   -5.2740   -0.6491 H   0  0  0  0  0
   -0.6634    5.0467    0.3822 H   0  0  0  0  0
    2.5932    2.1961    2.8070 H   0  0  0  0  0
    2.9579    3.9292    2.6723 H   0  0  0  0  0
    3.8175    2.7796    1.6409 H   0  0  0  0  0
    0.6343    1.9522   -3.0626 H   0  0  0  0  0
   -0.6120    1.0875   -2.1364 H   0  0  0  0  0
    1.0432    0.5007   -2.1447 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 27  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 39  1  0  0  0
 26 40  1  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3697590

>  <PubChem CID>
86764213

>  <Formula>
C19H17F2N3O3

>  <Molecular Weight>
373.360000

>  <IUPAC Name>
4-[4-[3-(difluoromethoxy)pyridin-2-yl]oxy-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OC2=C(C=CC=N2)OC(F)F)C3=C(C(=O)NN=C3C)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC2=C(C=CC=N2)OC(F)F)C3=C(C(=O)NN=C3C)C

>  <InChI Std. ID>
InChI=1S/C19H17F2N3O3/c1-10-9-13(26-18-15(27-19(20)21)5-4-8-22-18)6-7-14(10)16-11(2)17(25)24-23-12(16)3/h4-9,19H,1-3H3,(H,24,25)

>  <InChI Key>
AACCYDBZWAOEIL-UHFFFAOYSA-N

