
 CHEMBL2397882

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2217   -0.0674   -0.2148 C   0  0  0  0  0
    2.3190    0.2042    0.8298 C   0  0  0  0  0
    3.1063    1.3431    0.3765 N   0  0  0  0  0
    3.7140    1.2207   -0.9573 C   0  0  0  0  0
    3.5174    2.4751   -1.8161 C   0  0  0  0  0
    3.6458    3.7524   -1.0344 C   0  0  0  0  0
    3.8754    4.9620   -1.7067 C   0  0  0  0  0
    3.8360    6.1750   -1.0165 C   0  0  0  0  0
    3.5692    6.1937    0.3503 C   0  0  0  0  0
    3.3561    4.9965    1.0313 C   0  0  0  0  0
    3.3964    3.7752    0.3443 C   0  0  0  0  0
    3.0367    2.5334    1.0748 C   0  0  0  0  0
    2.6240    2.6085    2.2322 O   0  0  0  0  0
    3.1722   -0.0369   -1.7057 C   0  0  0  0  0
    1.7099   -0.2054   -1.6062 N   0  0  0  0  0
    0.5169    0.7740   -0.2061 H   0  0  0  0  0
    0.6543   -0.9594    0.0698 H   0  0  0  0  0
    2.9884   -0.6579    0.9350 H   0  0  0  0  0
    1.8676    0.3926    1.8085 H   0  0  0  0  0
    4.7895    1.0805   -0.7811 H   0  0  0  0  0
    2.5242    2.4720   -2.2805 H   0  0  0  0  0
    4.2583    2.4615   -2.6262 H   0  0  0  0  0
    4.0490    4.9690   -2.7805 H   0  0  0  0  0
    3.9860    7.1094   -1.5516 H   0  0  0  0  0
    3.5042    7.1387    0.8831 H   0  0  0  0  0
    3.1189    5.0178    2.0934 H   0  0  0  0  0
    3.6515   -0.9357   -1.2975 H   0  0  0  0  0
    3.4524    0.0056   -2.7645 H   0  0  0  0  0
    1.4393   -1.1176   -1.9708 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2397882

>  <PubChem CID>
71681899

>  <Formula>
C12H14N2O

>  <Molecular Weight>
202.257000

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

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN2C(CC3=CC=CC=C3C2=O)CN1

>  <Isomeric SMILES>
C1CN2[C@@H](CC3=CC=CC=C3C2=O)CN1

>  <InChI Std. ID>
InChI=1S/C12H14N2O/c15-12-11-4-2-1-3-9(11)7-10-8-13-5-6-14(10)12/h1-4,10,13H,5-8H2/t10-/m0/s1

>  <InChI Key>
AUEGWMBCKGVNGW-JTQLQIEISA-N

