
 SCHEMBL3561492

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.9416    0.0997   -0.0031 C   0  0  0  0  0
    2.3807    0.0840    0.5129 C   0  0  0  0  0
    3.0763    1.4465    0.2574 C   0  0  0  0  0
    4.4459    1.3790   -0.2490 N   0  0  0  0  0
    5.2632    0.1673   -0.0826 C   0  0  0  0  0
    5.9880   -0.1227   -1.4033 C   0  0  0  0  0
    6.7725    1.0941   -1.8270 C   0  0  0  0  0
    7.9160    0.9650   -2.6251 C   0  0  0  0  0
    8.6186    2.1002   -3.0320 C   0  0  0  0  0
    8.1866    3.3702   -2.6507 C   0  0  0  0  0
    7.0366    3.5116   -1.8730 C   0  0  0  0  0
    6.3235    2.3780   -1.4679 C   0  0  0  0  0
    5.0350    2.5468   -0.7330 C   0  0  0  0  0
    4.5180    3.6523   -0.6332 O   0  0  0  0  0
    4.4657   -1.0603    0.4050 C   0  0  0  0  0
    3.0805   -1.0745   -0.0797 N   0  0  0  0  0
    0.3771    0.9202    0.4526 H   0  0  0  0  0
    0.4264   -0.8352    0.2452 H   0  0  0  0  0
    0.9055    0.2267   -1.0910 H   0  0  0  0  0
    2.3293   -0.0711    1.5988 H   0  0  0  0  0
    3.0985    2.0287    1.1869 H   0  0  0  0  0
    2.5032    2.0355   -0.4698 H   0  0  0  0  0
    6.0147    0.4048    0.6855 H   0  0  0  0  0
    5.2710   -0.3675   -2.1977 H   0  0  0  0  0
    6.6630   -0.9765   -1.2753 H   0  0  0  0  0
    8.2611   -0.0172   -2.9409 H   0  0  0  0  0
    9.5029    1.9952   -3.6571 H   0  0  0  0  0
    8.7329    4.2524   -2.9745 H   0  0  0  0  0
    6.6864    4.5050   -1.6001 H   0  0  0  0  0
    4.4581   -1.0754    1.5032 H   0  0  0  0  0
    4.9650   -1.9876    0.1033 H   0  0  0  0  0
    3.0876   -0.9525   -1.0936 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
  2 16  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3561492

>  <PubChem CID>
11148641

>  <Formula>
C13H16N2O

>  <Molecular Weight>
216.284000

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

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CN2C(CC3=CC=CC=C3C2=O)CN1

>  <Isomeric SMILES>
C[C@H]1CN2[C@H](CC3=CC=CC=C3C2=O)CN1

>  <InChI Std. ID>
InChI=1S/C13H16N2O/c1-9-8-15-11(7-14-9)6-10-4-2-3-5-12(10)13(15)16/h2-5,9,11,14H,6-8H2,1H3/t9-,11+/m0/s1

>  <InChI Key>
AELIJLHYRIRWPT-GXSJLCMTSA-N

