
 CHEMBL2397902

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.6569   -0.9742    1.0283 C   0  0  0  0  0
    2.0516    0.2943    0.8104 O   0  0  0  0  0
    2.8824    1.3256    0.4685 C   0  0  0  0  0
    2.2340    2.5466    0.2517 C   0  0  0  0  0
    2.9591    3.6941   -0.0970 C   0  0  0  0  0
    4.3523    3.6045   -0.2501 C   0  0  0  0  0
    5.0011    2.3836   -0.0401 C   0  0  0  0  0
    4.2684    1.2487    0.3238 C   0  0  0  0  0
    5.1463    4.7958   -0.6755 C   0  0  0  0  0
    6.3162    4.6660   -1.0189 O   0  0  0  0  0
    4.4703    6.0059   -0.6872 N   0  0  0  0  0
    5.1238    7.2279   -1.1382 C   0  0  0  0  0
    4.1720    8.0903   -1.9956 C   0  0  0  0  0
    2.7286    7.9883   -1.6755 N   0  0  0  0  0
    2.5426    7.5428   -0.2844 C   0  0  0  0  0
    3.1850    6.1621    0.0073 C   0  0  0  0  0
    2.2559    5.0007   -0.3620 C   0  0  0  0  0
    1.8638   -1.6830    1.2855 H   0  0  0  0  0
    3.3568   -0.9380    1.8695 H   0  0  0  0  0
    3.1476   -1.3389    0.1198 H   0  0  0  0  0
    1.1518    2.5933    0.3570 H   0  0  0  0  0
    6.0798    2.3112   -0.1653 H   0  0  0  0  0
    4.8113    0.3220    0.4776 H   0  0  0  0  0
    6.0333    6.9999   -1.7033 H   0  0  0  0  0
    5.4236    7.7778   -0.2379 H   0  0  0  0  0
    4.4808    9.1395   -1.9246 H   0  0  0  0  0
    4.2925    7.8088   -3.0490 H   0  0  0  0  0
    2.3342    7.2750   -2.2908 H   0  0  0  0  0
    2.9816    8.2977    0.3809 H   0  0  0  0  0
    1.4724    7.5216   -0.0500 H   0  0  0  0  0
    3.4063    6.1123    1.0829 H   0  0  0  0  0
    1.9805    5.0362   -1.4230 H   0  0  0  0  0
    1.3361    5.0637    0.2313 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5 17  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 22  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2397902

>  <PubChem CID>
11416698

>  <Formula>
C13H16N2O2

>  <Molecular Weight>
232.283000

>  <IUPAC Name>
(11aR)-9-methoxy-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C(=O)N3CCNCC3C2

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C(=O)N3CCNC[C@H]3C2

>  <InChI Std. ID>
InChI=1S/C13H16N2O2/c1-17-11-2-3-12-9(7-11)6-10-8-14-4-5-15(10)13(12)16/h2-3,7,10,14H,4-6,8H2,1H3/t10-/m1/s1

>  <InChI Key>
ARGOOWZEEGWQMW-SNVBAGLBSA-N

