
 CHEMBL2397891

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.9393   -0.0792   -1.3009 C   0  0  0  0  0
    1.3099    1.0817   -0.6010 C   0  0  0  0  0
    1.0097   -0.3274   -0.1315 C   0  0  0  0  0
    1.5810   -0.8854    1.1625 C   0  0  0  0  0
    1.7432   -0.0183    2.2661 C   0  0  0  0  0
    2.2793   -0.4453    3.4794 C   0  0  0  0  0
    2.6598   -1.7690    3.6346 C   0  0  0  0  0
    2.4765   -2.6794    2.5862 C   0  0  0  0  0
    1.9382   -2.2496    1.3503 C   0  0  0  0  0
    1.7353   -3.2723    0.2573 C   0  0  0  0  0
    1.3637   -2.9432   -0.8663 O   0  0  0  0  0
    1.9689   -4.6195    0.5667 N   0  0  0  0  0
    1.4630   -5.6098   -0.3865 C   0  0  0  0  0
    2.0351   -7.0162   -0.1611 C   0  0  0  0  0
    1.8998   -7.4641    1.2350 N   0  0  0  0  0
    2.5755   -6.4971    2.1129 C   0  0  0  0  0
    2.0355   -5.0512    1.9661 C   0  0  0  0  0
    2.9161   -4.1040    2.7763 C   0  0  0  0  0
    1.5767   -0.3549   -2.2848 H   0  0  0  0  0
    3.0004   -0.2510   -1.1622 H   0  0  0  0  0
    0.5210    1.6164   -1.1183 H   0  0  0  0  0
    1.9681    1.7214   -0.0263 H   0  0  0  0  0
    0.0182   -0.7007   -0.3859 H   0  0  0  0  0
    1.4460    1.0248    2.1749 H   0  0  0  0  0
    2.4017    0.2602    4.2972 H   0  0  0  0  0
    3.0901   -2.0910    4.5803 H   0  0  0  0  0
    1.6899   -5.2850   -1.4083 H   0  0  0  0  0
    0.3706   -5.6281   -0.2833 H   0  0  0  0  0
    1.5149   -7.7256   -0.8137 H   0  0  0  0  0
    3.0944   -7.0335   -0.4468 H   0  0  0  0  0
    2.3428   -8.3772    1.3344 H   0  0  0  0  0
    2.4520   -6.8239    3.1518 H   0  0  0  0  0
    3.6524   -6.5204    1.8996 H   0  0  0  0  0
    1.0049   -5.0140    2.3470 H   0  0  0  0  0
    3.9642   -4.1783    2.4595 H   0  0  0  0  0
    2.8669   -4.3815    3.8361 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8 18  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2397891

>  <PubChem CID>
58911579

>  <Formula>
C15H18N2O

>  <Molecular Weight>
242.322000

>  <IUPAC Name>
(11aR)-7-cyclopropyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC1C2=CC=CC3=C2C(=O)N4CCNCC4C3

>  <Isomeric SMILES>
C1CC1C2=CC=CC3=C2C(=O)N4CCNC[C@H]4C3

>  <InChI Std. ID>
InChI=1S/C15H18N2O/c18-15-14-11(2-1-3-13(14)10-4-5-10)8-12-9-16-6-7-17(12)15/h1-3,10,12,16H,4-9H2/t12-/m1/s1

>  <InChI Key>
ANCCVNZGJCOSCD-GFCCVEGCSA-N

