
 CHEMBL3818669

 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.1951   -0.7698   -1.2908 C   0  0  0  0  0
   -3.0701    0.6010   -1.8674 C   0  0  0  0  0
   -3.6371    1.1151   -3.0219 C   0  0  0  0  0
   -3.3769    2.4472   -3.3492 C   0  0  0  0  0
   -2.5585    3.2366   -2.5262 C   0  0  0  0  0
   -1.9895    2.7023   -1.3675 C   0  0  0  0  0
   -2.2589    1.3805   -1.0537 C   0  0  0  0  0
   -1.7834    0.5705    0.1063 C   0  0  0  0  0
   -2.4258   -0.7697   -0.0149 N   0  0  0  0  0
   -3.2788   -1.0431    1.1488 C   0  0  0  0  0
   -3.7928   -2.4898    1.1690 C   0  0  0  0  0
   -4.6994   -2.7267    2.3784 C   0  0  0  0  0
   -5.3207   -4.1230    2.3456 C   0  0  0  0  0
   -6.2348   -4.3181    3.4537 N   0  0  0  0  0
   -5.8609   -4.7972    4.6798 C   0  0  0  0  0
   -4.7670   -5.1596    5.0634 O   0  0  0  0  0
   -7.0617   -4.7820    5.5136 C   0  0  0  0  0
   -7.2457   -5.1757    6.8244 C   0  0  0  0  0
   -8.5294   -5.0306    7.3600 C   0  0  0  0  0
   -9.5817   -4.4998    6.5845 C   0  0  0  0  0
   -9.3685   -4.1056    5.2595 C   0  0  0  0  0
   -8.0934   -4.2625    4.7527 C   0  0  0  0  0
   -7.5522   -3.9474    3.4318 C   0  0  0  0  0
   -8.1932   -3.4372    2.5331 O   0  0  0  0  0
   -4.2562   -1.0040   -1.1540 H   0  0  0  0  0
   -2.7517   -1.5042   -1.9715 H   0  0  0  0  0
   -4.2697    0.5029   -3.6564 H   0  0  0  0  0
   -3.8112    2.8773   -4.2483 H   0  0  0  0  0
   -2.3660    4.2723   -2.7950 H   0  0  0  0  0
   -1.3548    3.3115   -0.7325 H   0  0  0  0  0
   -2.0341    1.0790    1.0446 H   0  0  0  0  0
   -0.6966    0.4460    0.0520 H   0  0  0  0  0
   -4.1204   -0.3393    1.1892 H   0  0  0  0  0
   -2.6905   -0.8935    2.0639 H   0  0  0  0  0
   -2.9446   -3.1850    1.2029 H   0  0  0  0  0
   -4.3547   -2.7152    0.2559 H   0  0  0  0  0
   -5.4962   -1.9726    2.3942 H   0  0  0  0  0
   -4.1259   -2.5964    3.3046 H   0  0  0  0  0
   -4.5353   -4.8853    2.3974 H   0  0  0  0  0
   -5.8787   -4.2623    1.4126 H   0  0  0  0  0
   -6.4260   -5.5795    7.4098 H   0  0  0  0  0
   -8.7208   -5.3294    8.3894 H   0  0  0  0  0
  -10.5717   -4.3954    7.0254 H   0  0  0  0  0
  -10.1678   -3.6930    4.6524 H   0  0  0  0  0
  1  9  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 23  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3818669

>  <PubChem CID>
127052466

>  <Formula>
C20H20N2O2

>  <Molecular Weight>
320.392000

>  <IUPAC Name>
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C2=CC=CC=C2CN1CCCCN3C(=O)C4=CC=CC=C4C3=O

>  <Isomeric SMILES>
C1C2=CC=CC=C2CN1CCCCN3C(=O)C4=CC=CC=C4C3=O

>  <InChI Std. ID>
InChI=1S/C20H20N2O2/c23-19-17-9-3-4-10-18(17)20(24)22(19)12-6-5-11-21-13-15-7-1-2-8-16(15)14-21/h1-4,7-10H,5-6,11-14H2

>  <InChI Key>
CXXWGJNYYONTKW-UHFFFAOYSA-N

