
 CHEMBL376456

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.0778   -0.9191    1.1354 C   0  0  0  0  0
    2.3847    0.3223    1.1824 O   0  0  0  0  0
    2.9293    1.3567    0.4832 C   0  0  0  0  0
    1.9786    2.1896   -0.1283 C   0  0  0  0  0
    2.3546    3.3204   -0.8718 C   0  0  0  0  0
    3.6979    3.6608   -1.0064 C   0  0  0  0  0
    4.6397    2.8560   -0.3824 C   0  0  0  0  0
    4.2633    1.7148    0.3525 C   0  0  0  0  0
    5.5103    1.1402    0.9083 C   0  0  0  0  0
    5.6034    0.2423    1.7216 O   0  0  0  0  0
    6.5602    1.8471    0.3540 N   0  0  0  0  0
    6.1255    3.0463   -0.3396 C   0  0  0  0  0
    6.5508    4.3097    0.4546 C   0  0  0  0  0
    7.9802    4.3029    0.8406 N   0  0  0  0  0
    8.2943    3.0687    1.5965 C   0  0  0  0  0
    7.9352    1.7895    0.8173 C   0  0  0  0  0
    2.3268   -1.7136    1.0774 H   0  0  0  0  0
    3.6282   -1.0675    2.0677 H   0  0  0  0  0
    3.7294   -1.0227    0.2615 H   0  0  0  0  0
    0.9210    1.9490   -0.0297 H   0  0  0  0  0
    1.5872    3.9344   -1.3381 H   0  0  0  0  0
    3.9895    4.5392   -1.5742 H   0  0  0  0  0
    6.5639    3.0361   -1.3440 H   0  0  0  0  0
    6.3506    5.2038   -0.1469 H   0  0  0  0  0
    5.9476    4.4071    1.3678 H   0  0  0  0  0
    8.1661    5.1084    1.4385 H   0  0  0  0  0
    7.7510    3.0846    2.5495 H   0  0  0  0  0
    9.3638    3.0604    1.8313 H   0  0  0  0  0
    8.5735    1.6973   -0.0690 H   0  0  0  0  0
    8.0836    0.9046    1.4441 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL376456

>  <PubChem CID>
11290492

>  <Formula>
C12H14N2O2

>  <Molecular Weight>
218.256000

>  <IUPAC Name>
7-methoxy-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC2=C1C(=O)N3C2CNCC3

>  <Isomeric SMILES>
COC1=CC=CC2=C1C(=O)N3C2CNCC3

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

>  <InChI Key>
AGESLMCHEVXSAE-UHFFFAOYSA-N

