
 CHEMBL170550

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.0448   -0.0602    0.3671 C   0  0  0  0  0
    2.4996    0.1002    0.0314 C   0  0  0  0  0
    3.1092    1.3636    0.0505 C   0  0  0  0  0
    4.4644    1.5009   -0.2837 C   0  0  0  0  0
    5.2308    0.3746   -0.5758 C   0  0  0  0  0
    4.6404   -0.8882   -0.5664 C   0  0  0  0  0
    3.2820   -1.0240   -0.2711 C   0  0  0  0  0
    5.1145    2.7087   -0.3394 O   0  0  0  0  0
    4.1904    3.8045   -0.2954 C   0  0  0  0  0
    3.1261    3.5711    0.7622 C   0  0  0  0  0
    2.3234    2.4372    0.3997 O   0  0  0  0  0
    5.0077    5.0559   -0.0224 C   0  0  0  0  0
    5.1260    5.5807    1.1731 N   0  0  0  0  0
    6.0440    6.7398    0.9785 C   0  0  0  0  0
    6.6508    6.5851   -0.4180 C   0  0  0  0  0
    5.7177    5.6691   -1.0320 N   0  0  0  0  0
    0.4346    0.6138   -0.2430 H   0  0  0  0  0
    0.8762    0.1565    1.4267 H   0  0  0  0  0
    0.6989   -1.0800    0.1696 H   0  0  0  0  0
    6.2852    0.4809   -0.8139 H   0  0  0  0  0
    5.2370   -1.7678   -0.7925 H   0  0  0  0  0
    2.8374   -2.0172   -0.2727 H   0  0  0  0  0
    3.7376    3.9037   -1.2911 H   0  0  0  0  0
    2.4580    4.4352    0.8416 H   0  0  0  0  0
    3.5556    3.3872    1.7559 H   0  0  0  0  0
    5.4653    7.6664    1.0594 H   0  0  0  0  0
    6.8207    6.7454    1.7488 H   0  0  0  0  0
    7.6468    6.1323   -0.3653 H   0  0  0  0  0
    6.7114    7.5362   -0.9533 H   0  0  0  0  0
    6.0753    5.0599   -1.7613 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL170550

>  <PubChem CID>
44380769

>  <Formula>
C12H14N2O2

>  <Molecular Weight>
218.256000

>  <IUPAC Name>
2-(5-methyl-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C2C(=CC=C1)OC(CO2)C3=NCCN3

>  <Isomeric SMILES>
CC1=C2C(=CC=C1)OC(CO2)C3=NCCN3

>  <InChI Std. ID>
InChI=1S/C12H14N2O2/c1-8-3-2-4-9-11(8)15-7-10(16-9)12-13-5-6-14-12/h2-4,10H,5-7H2,1H3,(H,13,14)

>  <InChI Key>
RSXPODBEERADAT-UHFFFAOYSA-N

