
 CHEMBL272752

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.2924   -1.4143    0.0370 C   0  0  0  0  0
    0.0135   -0.6599    0.0091 C   0  0  0  0  0
   -0.0097    0.7400   -0.0144 C   0  0  0  0  0
    1.2024    1.4456   -0.0035 C   0  0  0  0  0
    2.4214    0.7648   -0.0046 C   0  0  0  0  0
    2.4389   -0.6294    0.0017 C   0  0  0  0  0
    1.2396   -1.3416    0.0121 C   0  0  0  0  0
    1.2166    3.1739   -0.0008 Cl  0  0  0  0  0
   -1.2570    1.3786    0.0540 N   0  0  0  0  0
   -2.3968    0.6539   -0.0752 C   0  0  0  0  0
   -2.5278   -0.6235   -0.0952 N   0  0  0  0  0
   -3.4986    1.4391   -0.1768 N   0  0  0  0  0
   -1.2837   -2.1443   -0.7811 H   0  0  0  0  0
   -1.3503   -1.9731    0.9785 H   0  0  0  0  0
    3.3590    1.3147   -0.0052 H   0  0  0  0  0
    3.3871   -1.1620    0.0036 H   0  0  0  0  0
    1.2598   -2.4292    0.0255 H   0  0  0  0  0
   -1.2679    2.3349   -0.2747 H   0  0  0  0  0
   -4.3320    0.8589   -0.1363 H   0  0  0  0  0
   -3.5373    2.1636    0.5288 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  2  0  0  0
  6 16  1  0  0  0
  7 17  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 19  1  0  0  0
 12 20  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL272752

>  <PubChem CID>
44456244

>  <Formula>
C8H8ClN3

>  <Molecular Weight>
181.623000

>  <IUPAC Name>
8-chloro-1,4-dihydroquinazolin-2-amine

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1C2=C(C(=CC=C2)Cl)NC(=N1)N

>  <Isomeric SMILES>
C1C2=C(C(=CC=C2)Cl)NC(=N1)N

>  <InChI Std. ID>
InChI=1S/C8H8ClN3/c9-6-3-1-2-5-4-11-8(10)12-7(5)6/h1-3H,4H2,(H3,10,11,12)

>  <InChI Key>
AWSSYPVAGZEEAA-UHFFFAOYSA-N

