
 CHEMBL397538

 39 41  0  0  0  0  0  0  0  0999 V2000
   -1.3042    1.9681   -0.1337 C   0  0  0  0  0
   -2.5145    1.3497   -0.8392 C   0  0  0  0  0
   -2.3685   -0.1511   -0.9045 N   0  0  0  0  0
   -2.1784   -0.4561    0.0650 H   0  0  0  0  0
   -1.1733   -0.5177   -1.7367 C   0  0  0  0  0
    0.0810    0.1764   -1.2874 C   0  0  0  0  0
    1.3323   -0.3521   -1.6397 C   0  0  0  0  0
    2.5062    0.2697   -1.2163 C   0  0  0  0  0
    2.4426    1.4284   -0.4481 C   0  0  0  0  0
    1.2059    1.9784   -0.1150 C   0  0  0  0  0
    0.0185    1.3688   -0.5431 C   0  0  0  0  0
   -3.6110   -0.8671   -1.3513 C   0  0  0  0  0
   -4.5543   -0.8745   -0.2396 C   0  0  0  0  0
   -5.1942   -0.8320    0.7780 C   0  0  0  0  0
   -5.7798   -0.7259    2.1202 C   0  0  0  0  0
   -5.2427    0.4228    2.8373 N   0  0  0  0  0
   -3.8817    0.6339    3.0277 C   0  0  0  0  0
   -2.9694    0.3246    2.2686 O   0  0  0  0  0
   -3.7252    1.4039    4.2920 C   0  0  0  0  0
   -4.9171    0.8820    5.0503 C   0  0  0  0  0
   -5.9306    0.6524    4.0665 O   0  0  0  0  0
   -1.4082    1.8410    0.9493 H   0  0  0  0  0
   -1.2987    3.0459   -0.3358 H   0  0  0  0  0
   -3.4332    1.5920   -0.2959 H   0  0  0  0  0
   -2.6080    1.7109   -1.8703 H   0  0  0  0  0
   -1.3990   -0.2498   -2.7762 H   0  0  0  0  0
   -1.0539   -1.6038   -1.6550 H   0  0  0  0  0
    1.4114   -1.2589   -2.2374 H   0  0  0  0  0
    3.4746   -0.1516   -1.4793 H   0  0  0  0  0
    3.3595    1.9043   -0.1063 H   0  0  0  0  0
    1.1784    2.8832    0.4903 H   0  0  0  0  0
   -3.3275   -1.8952   -1.6073 H   0  0  0  0  0
   -3.9953   -0.3651   -2.2429 H   0  0  0  0  0
   -5.5553   -1.6229    2.7067 H   0  0  0  0  0
   -6.8663   -0.6094    2.0606 H   0  0  0  0  0
   -2.7831    1.1918    4.8000 H   0  0  0  0  0
   -3.8133    2.4714    4.0684 H   0  0  0  0  0
   -4.6988   -0.0706    5.5464 H   0  0  0  0  0
   -5.2795    1.5946    5.7963 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  3  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
M  CHG  1   3   1
M  END

>  <Chemical Name>
CHEMBL397538

>  <PubChem CID>
91935642

>  <Formula>
C16H19N2O2+

>  <Molecular Weight>
271.340000

>  <IUPAC Name>
2-[4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)but-2-ynyl]-1,2-oxazolidin-3-one

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1C[NH+](CC2=CC=CC=C21)CC#CCN3C(=O)CCO3

>  <Isomeric SMILES>
C1C[NH+](CC2=CC=CC=C21)CC#CCN3C(=O)CCO3

>  <InChI Std. ID>
InChI=1S/C16H18N2O2/c19-16-8-12-20-18(16)10-4-3-9-17-11-7-14-5-1-2-6-15(14)13-17/h1-2,5-6H,7-13H2/p+1

>  <InChI Key>
ASEHPFCAYHRBOZ-UHFFFAOYSA-O

