
 CHEMBL187888

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.7336    0.1676    1.5613 C   0  0  0  0  0
    4.5368    0.9335    0.5005 C   0  0  0  0  0
    3.5153    1.5778   -0.5075 C   0  0  0  0  0
    4.0672    2.5763   -1.4540 N   0  0  0  0  0
    4.7529    3.6351   -0.6727 C   0  0  0  0  0
    5.8805    3.0343    0.1711 C   0  0  0  0  0
    5.3655    1.9901    1.0935 N   0  0  0  0  0
    6.4565    1.8216    1.9511 C   0  0  0  0  0
    7.2226    3.0025    2.0244 C   0  0  0  0  0
    6.6509    4.0140    1.0720 C   0  0  0  0  0
    8.3292    3.1238    2.8467 C   0  0  0  0  0
    8.7111    2.0066    3.5888 C   0  0  0  0  0
    7.9849    0.8035    3.4951 C   0  0  0  0  0
    6.8463    0.7137    2.6787 C   0  0  0  0  0
    8.4251   -0.3498    4.2262 C   0  0  0  0  0
    8.7903   -1.2856    4.8058 N   0  0  0  0  0
    3.6824   -0.8932    1.2933 H   0  0  0  0  0
    2.7005    0.5257    1.6352 H   0  0  0  0  0
    4.1507    0.2403    2.5680 H   0  0  0  0  0
    5.1891    0.2417   -0.0472 H   0  0  0  0  0
    2.7092    2.0758    0.0477 H   0  0  0  0  0
    3.0386    0.7790   -1.0878 H   0  0  0  0  0
    4.7630    2.1044   -2.0321 H   0  0  0  0  0
    4.0231    4.1597   -0.0444 H   0  0  0  0  0
    5.1646    4.3714   -1.3718 H   0  0  0  0  0
    6.5975    2.5607   -0.5224 H   0  0  0  0  0
    5.9891    4.7065    1.6020 H   0  0  0  0  0
    7.4190    4.5582    0.5164 H   0  0  0  0  0
    8.8948    4.0483    2.8989 H   0  0  0  0  0
    9.5881    2.0678    4.2310 H   0  0  0  0  0
    6.3029   -0.2218    2.6116 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  7  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 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 26  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 27  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
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 31  1  0  0  0
 15 16  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL187888

>  <PubChem CID>
44397731

>  <Formula>
C13H15N3

>  <Molecular Weight>
213.284000

>  <IUPAC Name>
(4R,10aR)-4-methyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-7-carbonitrile

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CNCC2N1C3=C(C2)C=CC(=C3)C#N

>  <Isomeric SMILES>
C[C@@H]1CNC[C@@H]2N1C3=C(C2)C=CC(=C3)C#N

>  <InChI Std. ID>
InChI=1S/C13H15N3/c1-9-7-15-8-12-5-11-3-2-10(6-14)4-13(11)16(9)12/h2-4,9,12,15H,5,7-8H2,1H3/t9-,12-/m1/s1

>  <InChI Key>
AAELFMMXNFMCCW-BXKDBHETSA-N

