
 CHEMBL77913

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.7755   -1.7685   -1.0377 C   0  0  0  0  0
    2.1202   -1.2451   -0.6032 C   0  0  0  0  0
    2.3952    0.1389   -0.5461 C   0  0  0  0  0
    3.6846    0.5449   -0.1720 C   0  0  0  0  0
    4.6817   -0.3909    0.1177 C   0  0  0  0  0
    4.4199   -1.7558    0.0359 C   0  0  0  0  0
    3.1412   -2.1780   -0.3238 C   0  0  0  0  0
    5.4827   -2.5625    0.3317 O   0  0  0  0  0
    5.2799   -3.9652    0.2132 C   0  0  0  0  0
    1.3803    1.0669   -0.8723 N   0  0  0  0  0
    1.5167    2.3439   -1.2800 C   0  0  0  0  0
    0.6882    3.3374   -1.0529 N   0  0  0  0  0
    1.2104    4.4169   -1.7194 C   0  0  0  0  0
    2.3594    4.0686   -2.3876 C   0  0  0  0  0
    2.5292    2.7393   -2.1170 N   0  0  0  0  0
    0.7007   -1.7416   -2.1285 H   0  0  0  0  0
   -0.0419   -1.1861   -0.6038 H   0  0  0  0  0
    0.6291   -2.8016   -0.7055 H   0  0  0  0  0
    3.9263    1.5987   -0.0599 H   0  0  0  0  0
    5.6702   -0.0493    0.4152 H   0  0  0  0  0
    2.9059   -3.2355   -0.3989 H   0  0  0  0  0
    6.2217   -4.4621    0.4665 H   0  0  0  0  0
    5.0242   -4.2414   -0.8155 H   0  0  0  0  0
    4.5189   -4.3157    0.9185 H   0  0  0  0  0
    0.5306    0.8960   -0.3418 H   0  0  0  0  0
    0.7243    5.3836   -1.6894 H   0  0  0  0  0
    3.0363    4.6237   -3.0200 H   0  0  0  0  0
    3.2521    2.1290   -2.4691 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL77913

>  <PubChem CID>
10198135

>  <Formula>
C11H13N3O

>  <Molecular Weight>
203.245000

>  <IUPAC Name>
N-(4-methoxy-2-methylphenyl)-1H-imidazol-2-amine

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OC)NC2=NC=CN2

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC)NC2=NC=CN2

>  <InChI Std. ID>
InChI=1S/C11H13N3O/c1-8-7-9(15-2)3-4-10(8)14-11-12-5-6-13-11/h3-7H,1-2H3,(H2,12,13,14)

>  <InChI Key>
BEAKKNUWBXQLLR-UHFFFAOYSA-N

