
 CHEMBL574353

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.3800    1.1495   -2.5806 C   0  0  0  0  0
    1.5349    1.5591   -1.6865 C   0  0  0  0  0
    1.8273    0.9462   -0.5751 N   0  0  0  0  0
    0.9643   -0.1159   -0.2842 N   0  0  0  0  0
    1.2086   -0.6508    0.8674 C   0  0  0  0  0
    2.1625   -0.2522    1.7432 N   0  0  0  0  0
    0.5165   -1.7064    1.3526 N   0  0  0  0  0
    2.3776    2.7211   -2.0990 C   0  0  0  0  0
    3.7262    2.7546   -1.7149 C   0  0  0  0  0
    4.5622    3.8316   -2.0737 C   0  0  0  0  0
    4.0157    4.8787   -2.8245 C   0  0  0  0  0
    2.6677    4.8548   -3.1993 C   0  0  0  0  0
    1.8484    3.7833   -2.8344 C   0  0  0  0  0
    4.9543    6.2397   -3.3195 Cl  0  0  0  0  0
    6.0057    3.8368   -1.6481 C   0  0  0  0  0
    6.8703    3.8593   -2.6990 F   0  0  0  0  0
    6.3254    4.9001   -0.8608 F   0  0  0  0  0
    6.3521    2.7344   -0.9212 F   0  0  0  0  0
    0.4175    1.6364   -3.5573 H   0  0  0  0  0
   -0.5645    1.4020   -2.0901 H   0  0  0  0  0
    0.4162    0.0708   -2.7621 H   0  0  0  0  0
    2.7293    0.4478    1.2676 H   0  0  0  0  0
    2.7361   -1.0276    2.0494 H   0  0  0  0  0
   -0.3210   -1.8712    0.8045 H   0  0  0  0  0
    0.3007   -1.5977    2.3358 H   0  0  0  0  0
    4.1345    1.9272   -1.1335 H   0  0  0  0  0
    2.2444    5.6766   -3.7740 H   0  0  0  0  0
    0.7992    3.8086   -3.1171 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 28  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL574353

>  <PubChem CID>
44542322

>  <Formula>
C10H10ClF3N4

>  <Molecular Weight>
278.663000

>  <IUPAC Name>
2-[(E)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethylideneamino]guanidine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
C/C(=N\N=C(N)N)/C1=CC(=C(C=C1)Cl)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C10H10ClF3N4/c1-5(17-18-9(15)16)6-2-3-8(11)7(4-6)10(12,13)14/h2-4H,1H3,(H4,15,16,18)/b17-5+

>  <InChI Key>
RCNQAYLQXHSAOM-YAXRCOADSA-N

