
 CHEMBL573519

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.8078   -0.5376    2.3777 C   0  0  0  0  0
    3.0268   -0.3746    1.1684 N   0  0  0  0  0
    3.1648    0.6948    0.2917 C   0  0  0  0  0
    2.3881    0.4065   -0.8139 C   0  0  0  0  0
    1.7086   -0.8006   -0.5681 C   0  0  0  0  0
    2.0677   -1.2584    0.6898 C   0  0  0  0  0
    1.5790   -2.4855    1.3391 C   0  0  0  0  0
    1.6887   -3.6799    0.5967 C   0  0  0  0  0
    1.1802   -4.8887    1.0713 C   0  0  0  0  0
    0.5592   -4.9350    2.3097 C   0  0  0  0  0
    0.4443   -3.7672    3.0649 C   0  0  0  0  0
    0.9286   -2.5266    2.5888 C   0  0  0  0  0
    0.7280   -1.3235    3.4803 C   0  0  0  0  0
   -0.3852   -1.4318    4.2651 F   0  0  0  0  0
    1.7618   -1.1647    4.3561 F   0  0  0  0  0
    0.5923   -0.1338    2.8368 F   0  0  0  0  0
    3.9535    1.8938    0.4629 C   0  0  0  0  0
    4.6572    2.1317    1.5234 N   0  0  0  0  0
    5.2855    3.3821    1.4240 N   0  0  0  0  0
    6.1143    3.5966    2.3914 C   0  0  0  0  0
    6.3801    2.7417    3.4096 N   0  0  0  0  0
    6.8456    4.7283    2.5081 N   0  0  0  0  0
    4.8641   -0.3808    2.1404 H   0  0  0  0  0
    3.6983   -1.5520    2.7660 H   0  0  0  0  0
    3.4587    0.1907    3.1124 H   0  0  0  0  0
    2.2995    1.0238   -1.7002 H   0  0  0  0  0
    1.0050   -1.2845   -1.2330 H   0  0  0  0  0
    2.1680   -3.6679   -0.3825 H   0  0  0  0  0
    1.2658   -5.7887    0.4666 H   0  0  0  0  0
    0.1581   -5.8723    2.6869 H   0  0  0  0  0
   -0.0500   -3.8228    4.0347 H   0  0  0  0  0
    3.9258    2.6278   -0.3666 H   0  0  0  0  0
    5.8995    1.8699    3.1946 H   0  0  0  0  0
    7.3746    2.5843    3.5118 H   0  0  0  0  0
    6.4951    5.4503    1.8870 H   0  0  0  0  0
    6.8892    5.0530    3.4656 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
 22 35  1  0  0  0
 22 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL573519

>  <PubChem CID>
44542332

>  <Formula>
C14H14F3N5

>  <Molecular Weight>
309.296000

>  <IUPAC Name>
2-[(E)-[1-methyl-5-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]guanidine

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(=CC=C1C2=CC=CC=C2C(F)(F)F)C=NN=C(N)N

>  <Isomeric SMILES>
CN1C(=CC=C1C2=CC=CC=C2C(F)(F)F)/C=N/N=C(N)N

>  <InChI Std. ID>
InChI=1S/C14H14F3N5/c1-22-9(8-20-21-13(18)19)6-7-12(22)10-4-2-3-5-11(10)14(15,16)17/h2-8H,1H3,(H4,18,19,21)/b20-8+

>  <InChI Key>
HKEJLKAGICIRCY-DNTJNYDQSA-N

