
 CHEMBL1830045

 55 59  0  0  0  0  0  0  0  0999 V2000
    2.2512    3.0822    3.0854 C   0  0  0  0  0
    3.1792    2.4097    2.1870 N   0  0  0  0  0
    3.7937    1.2325    2.8380 C   0  0  0  0  0
    3.5541    0.4114    1.5346 C   0  0  0  0  0
    2.4700    1.4958    1.2625 C   0  0  0  0  0
    4.7445    0.3861    0.5763 C   0  0  0  0  0
    5.3256    1.4733   -0.0336 C   0  0  0  0  0
    6.3541    1.0135   -0.8081 N   0  0  0  0  0
    6.4660   -0.3574   -0.6905 C   0  0  0  0  0
    5.4533   -0.7788    0.1729 C   0  0  0  0  0
    5.3556   -2.1504    0.4606 C   0  0  0  0  0
    6.2610   -3.0540   -0.1251 C   0  0  0  0  0
    7.2837   -2.6395   -0.9881 C   0  0  0  0  0
    7.3808   -1.2600   -1.2700 C   0  0  0  0  0
    8.2003   -3.5871   -1.6055 N   0  0  0  0  0
    8.8538   -3.2739   -2.7988 C   0  0  0  0  0
    9.6923   -4.1178   -3.4102 C   0  0  0  0  0
    9.9370   -5.4248   -2.8757 C   0  0  0  0  0
    9.3400   -5.7850   -1.7301 C   0  0  0  0  0
    8.4503   -4.8405   -0.9926 C   0  0  0  0  0
    8.0378   -5.2305    0.0987 O   0  0  0  0  0
   10.7549   -6.1816   -3.6745 O   0  0  0  0  0
   11.0105   -7.5481   -3.3368 C   0  0  0  0  0
    9.9046   -8.5080   -3.7252 C   0  0  0  0  0
    8.8550   -8.1414   -4.5802 C   0  0  0  0  0
    7.8616   -9.0592   -4.9251 C   0  0  0  0  0
    7.9155  -10.3625   -4.4387 C   0  0  0  0  0
    8.9632  -10.7495   -3.6071 C   0  0  0  0  0
    9.9525   -9.8298   -3.2529 C   0  0  0  0  0
    7.1921    1.8510   -1.6367 C   0  0  0  0  0
    1.7030    3.8547    2.5383 H   0  0  0  0  0
    2.8073    3.5849    3.8834 H   0  0  0  0  0
    1.5213    2.4117    3.5509 H   0  0  0  0  0
    3.2476    0.8265    3.7007 H   0  0  0  0  0
    4.8376    1.3690    3.1373 H   0  0  0  0  0
    3.1623   -0.5912    1.7434 H   0  0  0  0  0
    2.3949    1.8610    0.2327 H   0  0  0  0  0
    1.4645    1.1842    1.5785 H   0  0  0  0  0
    5.0850    2.5281    0.0209 H   0  0  0  0  0
    4.5835   -2.5246    1.1265 H   0  0  0  0  0
    6.1063   -4.1040    0.1059 H   0  0  0  0  0
    8.1737   -0.8613   -1.8895 H   0  0  0  0  0
    8.6433   -2.3210   -3.2693 H   0  0  0  0  0
   10.1709   -3.8447   -4.3445 H   0  0  0  0  0
    9.4521   -6.7559   -1.2645 H   0  0  0  0  0
   11.2675   -7.6423   -2.2748 H   0  0  0  0  0
   11.9044   -7.8375   -3.9009 H   0  0  0  0  0
    8.7962   -7.1332   -4.9842 H   0  0  0  0  0
    7.0465   -8.7551   -5.5767 H   0  0  0  0  0
    7.1432  -11.0769   -4.7107 H   0  0  0  0  0
    9.0119  -11.7700   -3.2349 H   0  0  0  0  0
   10.7657  -10.1532   -2.6058 H   0  0  0  0  0
    6.8558    2.8885   -1.5674 H   0  0  0  0  0
    7.1076    1.5071   -2.6706 H   0  0  0  0  0
    8.2223    1.7695   -1.2823 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1830045

>  <PubChem CID>
56680482

>  <Formula>
C25H25N3O2

>  <Molecular Weight>
399.494000

>  <IUPAC Name>
1-[1-methyl-3-(1-methylazetidin-3-yl)indol-6-yl]-4-phenylmethoxypyridin-2-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CC(C1)C2=CN(C3=C2C=CC(=C3)N4C=CC(=CC4=O)OCC5=CC=CC=C5)C

>  <Isomeric SMILES>
CN1CC(C1)C2=CN(C3=C2C=CC(=C3)N4C=CC(=CC4=O)OCC5=CC=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C25H25N3O2/c1-26-14-19(15-26)23-16-27(2)24-12-20(8-9-22(23)24)28-11-10-21(13-25(28)29)30-17-18-6-4-3-5-7-18/h3-13,16,19H,14-15,17H2,1-2H3

>  <InChI Key>
ABNYRAHLXKZBKK-UHFFFAOYSA-N

