
 CHEMBL395844

 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.1910   -7.1464    0.8438 C   0  0  0  0  0
   -1.9630   -6.5440    1.1009 C   0  0  0  0  0
   -1.6640   -5.2737    0.5737 C   0  0  0  0  0
   -2.5975   -4.5906   -0.2229 C   0  0  0  0  0
   -3.8268   -5.2187   -0.4644 C   0  0  0  0  0
   -4.1233   -6.4799    0.0595 C   0  0  0  0  0
   -4.7769   -4.6385   -1.2109 F   0  0  0  0  0
   -2.2212   -3.3626   -0.7026 O   0  0  0  0  0
   -3.1472   -2.6608   -1.5339 C   0  0  0  0  0
   -2.5224   -1.3525   -1.9617 C   0  0  0  0  0
   -2.1567   -0.3950   -1.0033 C   0  0  0  0  0
   -1.5942    0.8219   -1.3951 C   0  0  0  0  0
   -1.3958    1.0889   -2.7477 C   0  0  0  0  0
   -1.7568    0.1506   -3.7120 C   0  0  0  0  0
   -2.3198   -1.0666   -3.3204 C   0  0  0  0  0
   -0.7014    2.5870   -3.2315 Cl  0  0  0  0  0
   -0.3474   -4.6752    0.8935 C   0  0  0  0  0
    0.5571   -5.3698    1.5097 N   0  0  0  0  0
    1.7097   -4.6207    1.7637 N   0  0  0  0  0
    2.7456   -5.3840    1.9130 C   0  0  0  0  0
    2.7460   -6.7358    1.7985 N   0  0  0  0  0
    3.9847   -4.9262    2.1986 N   0  0  0  0  0
   -3.4173   -8.1258    1.2578 H   0  0  0  0  0
   -1.2406   -7.0662    1.7258 H   0  0  0  0  0
   -5.0886   -6.9301   -0.1509 H   0  0  0  0  0
   -4.0678   -2.4335   -0.9825 H   0  0  0  0  0
   -3.3804   -3.2592   -2.4227 H   0  0  0  0  0
   -2.3055   -0.5979    0.0557 H   0  0  0  0  0
   -1.3123    1.5527   -0.6420 H   0  0  0  0  0
   -1.6024    0.3588   -4.7672 H   0  0  0  0  0
   -2.5968   -1.7898   -4.0846 H   0  0  0  0  0
   -0.1582   -3.6292    0.5936 H   0  0  0  0  0
    1.8148   -6.9931    1.4727 H   0  0  0  0  0
    3.4437   -7.0451    1.1335 H   0  0  0  0  0
    3.9485   -3.9658    2.5223 H   0  0  0  0  0
    4.4588   -5.5235    2.8650 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 25  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 31  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>
CHEMBL395844

>  <PubChem CID>
16728633

>  <Formula>
C15H14ClFN4O

>  <Molecular Weight>
320.752000

>  <IUPAC Name>
2-[(E)-[2-[(4-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]guanidine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=C(C(=C1)F)OCC2=CC=C(C=C2)Cl)C=NN=C(N)N

>  <Isomeric SMILES>
C1=CC(=C(C(=C1)F)OCC2=CC=C(C=C2)Cl)/C=N/N=C(N)N

>  <InChI Std. ID>
InChI=1S/C15H14ClFN4O/c16-12-6-4-10(5-7-12)9-22-14-11(2-1-3-13(14)17)8-20-21-15(18)19/h1-8H,9H2,(H4,18,19,21)/b20-8+

>  <InChI Key>
AYUTVIVIEVCEQQ-DNTJNYDQSA-N

