
 CHEMBL383051

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.0391    0.3041    1.5199 C   0  0  0  0  0
    4.6297    1.1545    0.3959 C   0  0  0  0  0
    3.4542    1.6562   -0.5183 C   0  0  0  0  0
    3.8199    2.6678   -1.5466 N   0  0  0  0  0
    4.5034    3.8097   -0.8854 C   0  0  0  0  0
    5.7367    3.3329   -0.1067 C   0  0  0  0  0
    5.3304    2.3332    0.8987 N   0  0  0  0  0
    6.4458    2.2964    1.7510 C   0  0  0  0  0
    7.1496    3.5045    1.6890 C   0  0  0  0  0
    6.5093    4.4052    0.6788 C   0  0  0  0  0
    8.2506    3.7207    2.4914 C   0  0  0  0  0
    8.6318    2.6810    3.3321 C   0  0  0  0  0
    7.8975    1.4858    3.3275 C   0  0  0  0  0
    6.8032    1.2842    2.5429 N   0  0  0  0  0
    8.2976    0.3541    4.2471 C   0  0  0  0  0
    8.2443    0.7204    5.6308 O   0  0  0  0  0
    6.9057    0.8269    6.1041 C   0  0  0  0  0
    3.3841   -0.4741    1.1139 H   0  0  0  0  0
    3.4526    0.9142    2.2156 H   0  0  0  0  0
    4.8173   -0.2036    2.0958 H   0  0  0  0  0
    5.3131    0.5455   -0.2098 H   0  0  0  0  0
    2.6606    2.0885    0.1058 H   0  0  0  0  0
    3.0086    0.7962   -1.0324 H   0  0  0  0  0
    4.4830    2.2281   -2.1852 H   0  0  0  0  0
    3.7935    4.3199   -0.2230 H   0  0  0  0  0
    4.8030    4.5304   -1.6539 H   0  0  0  0  0
    6.4292    2.8565   -0.8216 H   0  0  0  0  0
    5.8453    5.1219    1.1727 H   0  0  0  0  0
    7.2360    4.9243    0.0480 H   0  0  0  0  0
    8.7974    4.6561    2.4704 H   0  0  0  0  0
    9.4850    2.7937    3.9956 H   0  0  0  0  0
    9.3330    0.0744    4.0217 H   0  0  0  0  0
    7.6821   -0.5359    4.0699 H   0  0  0  0  0
    6.9399    1.0054    7.1821 H   0  0  0  0  0
    6.3532   -0.1010    5.9238 H   0  0  0  0  0
    6.3920    1.6711    5.6343 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
  2  7  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383051

>  <PubChem CID>
44409101

>  <Formula>
C13H19N3O

>  <Molecular Weight>
233.315000

>  <IUPAC Name>
(5aR,9R)-2-(methoxymethyl)-9-methyl-5,5a,6,7,8,9-hexahydropyrido[1,2]pyrrolo[4,5-a]pyrazine

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CNCC2N1C3=C(C2)C=CC(=N3)COC

>  <Isomeric SMILES>
C[C@@H]1CNC[C@@H]2N1C3=C(C2)C=CC(=N3)COC

>  <InChI Std. ID>
InChI=1S/C13H19N3O/c1-9-6-14-7-12-5-10-3-4-11(8-17-2)15-13(10)16(9)12/h3-4,9,12,14H,5-8H2,1-2H3/t9-,12-/m1/s1

>  <InChI Key>
AUVNCNYPOJVIRZ-BXKDBHETSA-N

