
 CHEMBL220521

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.8421   -0.8853    1.0463 C   0  0  0  0  0
    2.2293    0.3849    0.8757 O   0  0  0  0  0
    3.0263    1.4352    0.5379 C   0  0  0  0  0
    2.4289    2.6834    0.4063 C   0  0  0  0  0
    3.1484    3.8394    0.0665 C   0  0  0  0  0
    4.5052    3.7562   -0.1788 C   0  0  0  0  0
    5.1342    2.5149   -0.0581 C   0  0  0  0  0
    4.4029    1.3656    0.3007 C   0  0  0  0  0
    5.4259    5.1277   -0.6473 Cl  0  0  0  0  0
    2.2326    5.0228    0.0236 C   0  0  0  0  0
    2.5012    6.0710    1.1377 C   0  0  0  0  0
    1.3801    7.0193    1.3452 N   0  0  0  0  0
    0.1366    6.2639    1.6251 C   0  0  0  0  0
   -0.2125    5.2555    0.5145 C   0  0  0  0  0
    0.9285    4.4044    0.2260 N   0  0  0  0  0
    1.0138    3.0698    0.5771 C   0  0  0  0  0
    0.1099    2.3619    0.9742 O   0  0  0  0  0
    2.0627   -1.5978    1.3329 H   0  0  0  0  0
    3.5841   -0.8609    1.8513 H   0  0  0  0  0
    3.2871   -1.2368    0.1096 H   0  0  0  0  0
    6.2024    2.4241   -0.2460 H   0  0  0  0  0
    4.9456    0.4278    0.3775 H   0  0  0  0  0
    2.2247    5.4905   -0.9677 H   0  0  0  0  0
    3.4003    6.6494    0.9000 H   0  0  0  0  0
    2.7055    5.5698    2.0934 H   0  0  0  0  0
    1.2434    7.5517    0.4853 H   0  0  0  0  0
   -0.6883    6.9742    1.7461 H   0  0  0  0  0
    0.2496    5.7402    2.5823 H   0  0  0  0  0
   -1.0738    4.6466    0.8068 H   0  0  0  0  0
   -0.4621    5.7872   -0.4106 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  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 16  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL220521

>  <PubChem CID>
16115390

>  <Formula>
C12H13ClN2O2

>  <Molecular Weight>
252.698000

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

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C2C(=C(C=C1)Cl)C3CNCCN3C2=O

>  <Isomeric SMILES>
COC1=C2C(=C(C=C1)Cl)[C@@H]3CNCCN3C2=O

>  <InChI Std. ID>
InChI=1S/C12H13ClN2O2/c1-17-9-3-2-7(13)10-8-6-14-4-5-15(8)12(16)11(9)10/h2-3,8,14H,4-6H2,1H3/t8-/m0/s1

>  <InChI Key>
AGSBXAJKEQTLFT-QMMMGPOBSA-N

