
 CHEMBL573518

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.7480   -2.0853   -0.8857 C   0  0  0  0  0
   -1.8787   -1.3608   -0.5394 C   0  0  0  0  0
   -1.7406   -0.0822   -0.0020 C   0  0  0  0  0
   -0.4684    0.5051    0.1849 C   0  0  0  0  0
    0.6828   -0.2286   -0.1700 C   0  0  0  0  0
    0.5171   -1.5281   -0.6957 C   0  0  0  0  0
    2.0537    0.2948   -0.0215 C   0  0  0  0  0
    2.6915    0.8310    1.0818 C   0  0  0  0  0
    4.0519    1.1838    0.8160 C   0  0  0  0  0
    4.4221    0.8889   -0.4780 C   0  0  0  0  0
    3.1097    0.2745   -1.3801 S   0  0  0  0  0
    5.7043    1.0155   -1.1255 C   0  0  0  0  0
    6.7643    1.3928   -0.4789 N   0  0  0  0  0
    7.8710    1.3974   -1.3453 N   0  0  0  0  0
    8.9885    1.6211   -0.7327 C   0  0  0  0  0
    9.1379    1.8585    0.5920 N   0  0  0  0  0
   10.1812    1.6352   -1.3678 N   0  0  0  0  0
   -0.4024    1.8955    0.7701 C   0  0  0  0  0
    0.0070    1.8963    2.0701 F   0  0  0  0  0
    0.4321    2.7382    0.1028 F   0  0  0  0  0
   -1.6134    2.5287    0.7793 F   0  0  0  0  0
   -0.8441   -3.0843   -1.3039 H   0  0  0  0  0
   -2.8674   -1.7890   -0.6859 H   0  0  0  0  0
   -2.6422    0.4677    0.2686 H   0  0  0  0  0
    1.3863   -2.1267   -0.9657 H   0  0  0  0  0
    2.2228    0.9530    2.0510 H   0  0  0  0  0
    4.7290    1.6085    1.5478 H   0  0  0  0  0
    5.7678    0.7591   -2.2002 H   0  0  0  0  0
    8.2332    1.6977    1.0332 H   0  0  0  0  0
    9.8464    1.2642    1.0019 H   0  0  0  0  0
   10.0573    1.6631   -2.3741 H   0  0  0  0  0
   10.7748    2.3924   -1.0482 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>
CHEMBL573518

>  <PubChem CID>
44542330

>  <Formula>
C13H11F3N4S

>  <Molecular Weight>
312.314000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=CC=C(S2)C=NN=C(N)N)C(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=CC=C(S2)/C=N/N=C(N)N)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C13H11F3N4S/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>
MLOCCWNJKSVVTQ-FBCYGCLPSA-N

