
 CHEMBL574565

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.8739    1.4640    0.3045 C   0  0  0  0  0
   -1.4039    0.2543   -0.1223 C   0  0  0  0  0
   -0.5541   -0.7411   -0.6011 C   0  0  0  0  0
    0.8435   -0.5449   -0.6667 C   0  0  0  0  0
    1.3841    0.6801   -0.2187 C   0  0  0  0  0
    0.5052    1.6735    0.2567 C   0  0  0  0  0
    2.8136    0.9820   -0.2289 C   0  0  0  0  0
    3.5515    2.1326   -0.4272 C   0  0  0  0  0
    4.9136    1.7710   -0.2835 C   0  0  0  0  0
    4.9336    0.4224    0.0088 C   0  0  0  0  0
    3.6538   -0.0517    0.0577 O   0  0  0  0  0
    6.0024   -0.5007    0.2566 C   0  0  0  0  0
    7.2405   -0.1192    0.2090 N   0  0  0  0  0
    8.0945   -1.1930    0.5008 N   0  0  0  0  0
    9.3402   -0.8995    0.3004 C   0  0  0  0  0
    9.8109    0.2808   -0.1674 N   0  0  0  0  0
   10.3489   -1.7650    0.5407 N   0  0  0  0  0
    1.6981   -1.6608   -1.2271 C   0  0  0  0  0
    2.5965   -1.2487   -2.1648 F   0  0  0  0  0
    2.4007   -2.3355   -0.2750 F   0  0  0  0  0
    0.9555   -2.6218   -1.8593 F   0  0  0  0  0
   -1.5302    2.2450    0.6807 H   0  0  0  0  0
   -2.4773    0.0842   -0.0850 H   0  0  0  0  0
   -0.9904   -1.6822   -0.9361 H   0  0  0  0  0
    0.8934    2.6261    0.6132 H   0  0  0  0  0
    3.1577    3.1125   -0.6585 H   0  0  0  0  0
    5.7817    2.4086   -0.3788 H   0  0  0  0  0
    5.7265   -1.5454    0.4890 H   0  0  0  0  0
    9.0252    0.9292   -0.1938 H   0  0  0  0  0
   10.5526    0.6447    0.4158 H   0  0  0  0  0
    9.9946   -2.7037    0.6919 H   0  0  0  0  0
   11.0460   -1.7468   -0.1926 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL574565

>  <PubChem CID>
44542328

>  <Formula>
C13H11F3N4O

>  <Molecular Weight>
296.253000

>  <IUPAC Name>
2-[(E)-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]guanidine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=CC=C(O2)C=NN=C(N)N)C(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=CC=C(O2)/C=N/N=C(N)N)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C13H11F3N4O/c14-13(15,16)10-4-2-1-3-9(10)11-6-5-8(21-11)7-19-20-12(17)18/h1-7H,(H4,17,18,20)/b19-7+

>  <InChI Key>
AXOCIGYZRMDORC-FBCYGCLPSA-N

