
 CHEMBL536561

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.3659   -0.8625   -0.4368 C   0  0  0  0  0
    1.9833    0.4473   -0.2301 O   0  0  0  0  0
    2.8221    1.5176   -0.2345 C   0  0  0  0  0
    2.2820    2.7914   -0.0180 C   0  0  0  0  0
    3.1084    3.9245   -0.0139 C   0  0  0  0  0
    4.4847    3.7887   -0.2262 C   0  0  0  0  0
    5.3767    5.0041   -0.2224 C   0  0  0  0  0
    4.6724    6.2562    0.0141 N   0  0  0  0  0
    3.3981    6.3614    0.2082 C   0  0  0  0  0
    2.5612    5.2108    0.2041 N   0  0  0  0  0
    2.8307    7.6409    0.4275 N   0  0  0  0  0
    5.0324    2.5172   -0.4432 C   0  0  0  0  0
    4.2104    1.3869   -0.4482 C   0  0  0  0  0
    2.2156   -3.0197    3.0460 I   0  0  0  0  0
    1.4714   -1.5153   -0.3721 H   0  0  0  0  0
    3.0907   -1.1791    0.3428 H   0  0  0  0  0
    2.8150   -0.9776   -1.4463 H   0  0  0  0  0
    1.2167    2.8994    0.1467 H   0  0  0  0  0
    6.1456    4.8805    0.5694 H   0  0  0  0  0
    5.8915    5.0725   -1.2040 H   0  0  0  0  0
    1.5480    5.3190    0.3611 H   0  0  0  0  0
    3.4269    8.4814    0.4324 H   0  0  0  0  0
    1.8174    7.7415    0.5834 H   0  0  0  0  0
    6.0968    2.4043   -0.6083 H   0  0  0  0  0
    4.6605    0.4183   -0.6184 H   0  0  0  0  0
    3.6731   -3.1188    2.1272 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 12 13  2  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL536561

>  <PubChem CID>
45263907

>  <Formula>
C9H12IN3O

>  <Molecular Weight>
305.119000

>  <IUPAC Name>
7-methoxy-1,4-dihydroquinazolin-2-amine;hydroiodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
COC1=CC2=C(CN=C(N2)N)C=C1.I

>  <Isomeric SMILES>
COC1=CC2=C(CN=C(N2)N)C=C1.I

>  <InChI Std. ID>
InChI=1S/C9H11N3O.HI/c1-13-7-3-2-6-5-11-9(10)12-8(6)4-7;/h2-4H,5H2,1H3,(H3,10,11,12);1H

>  <InChI Key>
AXZIQAALUWXFFG-UHFFFAOYSA-N

