
 CHEMBL3704566

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.1700    0.9785    1.6661 C   0  0  0  0  0
    2.2989    0.5488    0.8170 C   0  0  0  0  0
    2.6170    0.7624   -0.5064 C   0  0  0  0  0
    3.8588    0.1223   -0.7257 C   0  0  0  0  0
    4.2264   -0.4425    0.4792 C   0  0  0  0  0
    3.2585   -0.2126    1.4151 O   0  0  0  0  0
    5.4405   -1.2218    0.9017 C   0  0  0  0  0
    5.9213   -0.8402    2.3167 C   0  0  0  0  0
    5.1819   -1.4167    3.5415 C   0  0  0  0  0
    6.4280   -1.9005    4.1066 O   0  0  0  0  0
    7.1033   -1.6836    2.8404 C   0  0  0  0  0
    6.2144    0.6611    2.4717 C   0  0  0  0  0
    5.2284   -2.6759    0.7466 N   0  0  0  0  0
    5.4689   -3.3352   -0.3726 C   0  0  0  0  0
    5.2215   -4.5868   -0.8813 C   0  0  0  0  0
    5.7656   -4.2051   -2.2155 C   0  0  0  0  0
    5.6780   -4.5509   -3.3705 O   0  0  0  0  0
    6.1971   -2.9276   -1.6049 C   0  0  0  0  0
    6.7587   -1.9521   -2.0407 O   0  0  0  0  0
    4.6308   -5.6944   -0.4819 N   0  0  0  0  0
    4.6799   -6.9445   -1.0926 C   0  0  0  0  0
    3.6726   -7.8366   -1.0353 C   0  0  0  0  0
    3.7271   -9.1154   -1.7098 C   0  0  0  0  0
    4.8274   -9.4752   -2.3908 C   0  0  0  0  0
    5.9014   -8.6361   -2.4062 N   0  0  0  0  0
    5.9574   -7.4140   -1.7865 C   0  0  0  0  0
    7.0001   -6.7630   -1.7579 O   0  0  0  0  0
    5.0358  -10.6206   -3.1075 O   0  0  0  0  0
    3.8942  -11.4142   -3.4073 C   0  0  0  0  0
    0.7576    1.9278    1.3091 H   0  0  0  0  0
    1.4919    1.1217    2.7023 H   0  0  0  0  0
    0.3732    0.2295    1.6503 H   0  0  0  0  0
    2.0318    1.3241   -1.2215 H   0  0  0  0  0
    4.4297    0.0856   -1.6444 H   0  0  0  0  0
    6.2528   -0.9216    0.2265 H   0  0  0  0  0
    4.4906   -2.2469    3.3711 H   0  0  0  0  0
    4.6989   -0.6882    4.1998 H   0  0  0  0  0
    8.0519   -1.1531    2.9726 H   0  0  0  0  0
    7.3054   -2.6369    2.3422 H   0  0  0  0  0
    6.6690    0.8853    3.4438 H   0  0  0  0  0
    5.2982    1.2570    2.4055 H   0  0  0  0  0
    6.9041    1.0077    1.6950 H   0  0  0  0  0
    4.5442   -3.0414    1.4061 H   0  0  0  0  0
    4.0349   -5.6835    0.3421 H   0  0  0  0  0
    2.7447   -7.5939   -0.5275 H   0  0  0  0  0
    2.8459   -9.7423   -1.6479 H   0  0  0  0  0
    6.7364   -8.9377   -2.8888 H   0  0  0  0  0
    4.2205  -12.2495   -4.0341 H   0  0  0  0  0
    3.1568  -10.8355   -3.9738 H   0  0  0  0  0
    3.4500  -11.8295   -2.4974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3704566

>  <PubChem CID>
71525700

>  <Formula>
C20H21N3O6

>  <Molecular Weight>
399.403000

>  <IUPAC Name>
3-[(6-methoxy-2-oxo-1H-pyridin-3-yl)amino]-4-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]cyclobut-3-ene-1,2-dione

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2(COC2)C)NC3=C(C(=O)C3=O)NC4=CC=C(NC4=O)OC

>  <Isomeric SMILES>
CC1=CC=C(O1)C(C2(COC2)C)NC3=C(C(=O)C3=O)NC4=CC=C(NC4=O)OC

>  <InChI Std. ID>
InChI=1S/C20H21N3O6/c1-10-4-6-12(29-10)18(20(2)8-28-9-20)23-15-14(16(24)17(15)25)21-11-5-7-13(27-3)22-19(11)26/h4-7,18,21,23H,8-9H2,1-3H3,(H,22,26)

>  <InChI Key>
BFIBWVQMMDUUOU-UHFFFAOYSA-N

