
 CHEMBL572531

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.1841    0.4225   -0.0521 C   0  0  0  0  0
   -0.4617    1.6152   -0.1412 C   0  0  0  0  0
    0.9365    1.5900   -0.1968 C   0  0  0  0  0
    1.6141    0.3649   -0.1628 C   0  0  0  0  0
    0.8931   -0.8292   -0.0733 C   0  0  0  0  0
   -0.5040   -0.7973   -0.0184 C   0  0  0  0  0
   -1.2847   -2.0452    0.0718 C   0  0  0  0  0
   -0.7128   -3.2053    0.1293 N   0  0  0  0  0
   -1.6749   -4.2199    0.1981 N   0  0  0  0  0
   -1.1395   -5.3980    0.2430 C   0  0  0  0  0
    0.1887   -5.6656    0.2146 N   0  0  0  0  0
   -1.8612   -6.5377    0.3249 N   0  0  0  0  0
    3.3375    0.2591   -0.2280 Cl  0  0  0  0  0
    1.7623    3.1034   -0.3077 Cl  0  0  0  0  0
   -2.2704    0.4576   -0.0101 H   0  0  0  0  0
   -0.9944    2.5636   -0.1675 H   0  0  0  0  0
    1.4188   -1.7810   -0.0499 H   0  0  0  0  0
   -2.3863   -1.9506    0.0874 H   0  0  0  0  0
    0.6719   -4.7730    0.2913 H   0  0  0  0  0
    0.4610   -6.2822    0.9694 H   0  0  0  0  0
   -2.8411   -6.3613    0.1310 H   0  0  0  0  0
   -1.4895   -7.2638   -0.2758 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  2  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL572531

>  <PubChem CID>
9573348

>  <Formula>
C8H8Cl2N4

>  <Molecular Weight>
231.080000

>  <IUPAC Name>
2-[(E)-(3,4-dichlorophenyl)methylideneamino]guanidine

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC(=C(C=C1C=NN=C(N)N)Cl)Cl

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

>  <InChI Std. ID>
InChI=1S/C8H8Cl2N4/c9-6-2-1-5(3-7(6)10)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+

>  <InChI Key>
QITKCQWRUKVTKJ-YIXHJXPBSA-N

