
 CHEMBL336548

 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.9136   -1.0716    0.7071 C   0  0  0  0  0
    0.4794   -1.0202    0.6426 C   0  0  0  0  0
    1.1053   -0.0813   -0.1854 C   0  0  0  0  0
    0.3328    0.8069   -0.9442 C   0  0  0  0  0
   -1.0679    0.7809   -0.8628 C   0  0  0  0  0
   -1.6819   -0.1754   -0.0380 C   0  0  0  0  0
   -1.9117    1.7671   -1.6315 C   0  0  0  0  0
   -2.7276    1.1562   -2.5346 F   0  0  0  0  0
   -2.7302    2.4953   -0.8220 F   0  0  0  0  0
   -1.1852    2.6746   -2.3406 F   0  0  0  0  0
    2.5958   -0.0297   -0.2608 C   0  0  0  0  0
    3.3086    1.0505   -0.1074 N   0  0  0  0  0
    2.5396    2.1739    0.2233 O   0  0  0  0  0
    3.3566    3.3424    0.1294 C   0  0  0  0  0
    3.3796    3.8397   -1.3134 C   0  0  0  0  0
    4.2161    5.1089   -1.4607 C   0  0  0  0  0
    4.2190    5.6098   -2.9056 C   0  0  0  0  0
    5.0631    6.8695   -3.0551 C   0  0  0  0  0
    5.0437    7.3498   -4.4784 C   0  0  0  0  0
    5.7940    6.9935   -5.3699 O   0  0  0  0  0
    4.0493    8.2248   -4.7184 O   0  0  0  0  0
    3.3381   -1.2955   -0.5258 C   0  0  0  0  0
    4.6114   -1.4516   -0.0030 C   0  0  0  0  0
    5.3375   -2.5756   -0.1852 N   0  0  0  0  0
    4.8149   -3.5926   -0.9211 N   0  0  0  0  0
    3.5870   -3.4600   -1.4624 C   0  0  0  0  0
    2.8118   -2.3301   -1.2916 C   0  0  0  0  0
   -1.4014   -1.8015    1.3513 H   0  0  0  0  0
    1.0649   -1.7055    1.2519 H   0  0  0  0  0
    0.8279    1.5359   -1.5854 H   0  0  0  0  0
   -2.7681   -0.2149    0.0358 H   0  0  0  0  0
    4.3663    3.1362    0.5043 H   0  0  0  0  0
    2.9112    4.1018    0.7807 H   0  0  0  0  0
    2.3507    4.0209   -1.6492 H   0  0  0  0  0
    3.7735    3.0530   -1.9687 H   0  0  0  0  0
    5.2455    4.9088   -1.1390 H   0  0  0  0  0
    3.8173    5.8906   -0.8026 H   0  0  0  0  0
    3.1902    5.8128   -3.2289 H   0  0  0  0  0
    4.6057    4.8265   -3.5698 H   0  0  0  0  0
    6.1056    6.6831   -2.7749 H   0  0  0  0  0
    4.7017    7.6711   -2.4012 H   0  0  0  0  0
    4.1407    8.4320   -5.6724 H   0  0  0  0  0
    5.0935   -0.6841    0.5932 H   0  0  0  0  0
    3.2459   -4.3069   -2.0478 H   0  0  0  0  0
    1.8369   -2.2683   -1.7595 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
 11 22  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL336548

>  <PubChem CID>
10385168

>  <Formula>
C18H18F3N3O3

>  <Molecular Weight>
381.355000

>  <IUPAC Name>
6-[(E)-[pyridazin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC(=CC(=C1)C(F)(F)F)C(=NOCCCCCC(=O)O)C2=CN=NC=C2

>  <Isomeric SMILES>
C1=CC(=CC(=C1)C(F)(F)F)/C(=N\OCCCCCC(=O)O)/C2=CN=NC=C2

>  <InChI Std. ID>
InChI=1S/C18H18F3N3O3/c19-18(20,21)15-6-4-5-13(11-15)17(14-8-9-22-23-12-14)24-27-10-3-1-2-7-16(25)26/h4-6,8-9,11-12H,1-3,7,10H2,(H,25,26)/b24-17+

>  <InChI Key>
ATVVPDIARSXVPM-JJIBRWJFSA-N

