
 CHEMBL308570

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.5960   -0.9155   -1.5857 C   0  0  0  0  0
    2.8370   -0.7579   -0.7424 C   0  0  0  0  0
    3.2994    0.5270   -0.3669 C   0  0  0  0  0
    4.4561    0.6270    0.4261 C   0  0  0  0  0
    5.1373   -0.5108    0.8595 C   0  0  0  0  0
    4.6654   -1.7711    0.5165 C   0  0  0  0  0
    3.5285   -1.8999   -0.2911 C   0  0  0  0  0
    3.0359   -3.1297   -0.6629 O   0  0  0  0  0
    3.9950   -4.1728   -0.4649 C   0  0  0  0  0
    4.6279   -4.0542    0.9088 C   0  0  0  0  0
    5.3724   -2.8371    1.0117 O   0  0  0  0  0
    2.5987    1.6760   -0.8048 N   0  0  0  0  0
    3.0620    2.9328   -0.9484 C   0  0  0  0  0
    2.3841    4.0485   -0.8103 N   0  0  0  0  0
    3.2608    5.0573   -1.1200 C   0  0  0  0  0
    4.4836    4.5476   -1.4840 C   0  0  0  0  0
    4.3343    3.1919   -1.3914 N   0  0  0  0  0
    1.5088   -0.1106   -2.3227 H   0  0  0  0  0
    0.7093   -0.9108   -0.9443 H   0  0  0  0  0
    1.6084   -1.8467   -2.1610 H   0  0  0  0  0
    4.8152    1.5958    0.7649 H   0  0  0  0  0
    6.0166   -0.4125    1.4903 H   0  0  0  0  0
    3.4702   -5.1286   -0.5597 H   0  0  0  0  0
    4.7460   -4.1140   -1.2626 H   0  0  0  0  0
    5.3213   -4.8834    1.0798 H   0  0  0  0  0
    3.8721   -4.0700    1.7036 H   0  0  0  0  0
    1.6044    1.6155   -0.6019 H   0  0  0  0  0
    2.9600    6.0943   -1.0735 H   0  0  0  0  0
    5.4054    5.0103   -1.8026 H   0  0  0  0  0
    5.0145    2.4839   -1.6239 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  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
 10 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL308570

>  <PubChem CID>
10176999

>  <Formula>
C12H13N3O2

>  <Molecular Weight>
231.255000

>  <IUPAC Name>
N-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-amine

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CC2=C1OCCO2)NC3=NC=CN3

>  <Isomeric SMILES>
CC1=C(C=CC2=C1OCCO2)NC3=NC=CN3

>  <InChI Std. ID>
InChI=1S/C12H13N3O2/c1-8-9(15-12-13-4-5-14-12)2-3-10-11(8)17-7-6-16-10/h2-5H,6-7H2,1H3,(H2,13,14,15)

>  <InChI Key>
NDFYRGCPDAFQDG-UHFFFAOYSA-N

