
 CHEMBL216602

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.4903   -1.9206    4.1858 C   0  0  0  0  0
    1.8561   -1.6291    2.7849 C   0  0  0  0  0
    1.6527   -0.5469    1.9580 C   0  0  0  0  0
    2.2439   -0.8788    0.7144 C   0  0  0  0  0
    2.7619   -2.1520    0.8498 C   0  0  0  0  0
    2.5305   -2.6068    2.1185 O   0  0  0  0  0
    3.4812   -3.0966   -0.0706 C   0  0  0  0  0
    2.9473   -2.9799   -1.5014 C   0  0  0  0  0
    4.9418   -2.8986   -0.0942 N   0  0  0  0  0
    5.8074   -3.8857   -0.2383 C   0  0  0  0  0
    7.1655   -4.0870   -0.1738 C   0  0  0  0  0
    7.0167   -5.5472   -0.3726 C   0  0  0  0  0
    7.7137   -6.5298   -0.4462 O   0  0  0  0  0
    5.5684   -5.3223   -0.5500 C   0  0  0  0  0
    4.6481   -6.0560   -0.8259 O   0  0  0  0  0
    8.2906   -3.4360    0.0429 N   0  0  0  0  0
    8.9138   -2.5228   -0.8622 C   0  0  0  0  0
    8.2230   -1.8172   -1.8497 C   0  0  0  0  0
    8.9024   -0.9204   -2.6817 C   0  0  0  0  0
   10.2792   -0.7163   -2.5369 C   0  0  0  0  0
   11.0001   -1.4305   -1.5751 C   0  0  0  0  0
   10.2981   -2.2908   -0.7147 C   0  0  0  0  0
   10.9226   -2.9750    0.3097 O   0  0  0  0  0
   12.4586   -1.2351   -1.3629 C   0  0  0  0  0
   12.8338   -1.2462   -0.1863 O   0  0  0  0  0
   13.3519   -1.0787   -2.4232 N   0  0  0  0  0
   14.6957   -0.6254   -2.0958 C   0  0  0  0  0
   13.0445   -1.2231   -3.8381 C   0  0  0  0  0
    1.2828   -0.9968    4.7353 H   0  0  0  0  0
    2.3018   -2.4444    4.7000 H   0  0  0  0  0
    0.5952   -2.5490    4.2231 H   0  0  0  0  0
    1.1384    0.3674    2.2206 H   0  0  0  0  0
    2.2729   -0.2695   -0.1780 H   0  0  0  0  0
    3.2543   -4.1094    0.2884 H   0  0  0  0  0
    3.1645   -1.9954   -1.9318 H   0  0  0  0  0
    1.8620   -3.1292   -1.5319 H   0  0  0  0  0
    3.4067   -3.7288   -2.1555 H   0  0  0  0  0
    5.2356   -1.9952    0.2770 H   0  0  0  0  0
    9.0823   -3.9641    0.4405 H   0  0  0  0  0
    7.1526   -1.9465   -1.9806 H   0  0  0  0  0
    8.3511   -0.3695   -3.4410 H   0  0  0  0  0
   10.7677    0.0204   -3.1673 H   0  0  0  0  0
   11.7769   -2.5158    0.4825 H   0  0  0  0  0
   15.0460   -1.0890   -1.1687 H   0  0  0  0  0
   14.6697    0.4600   -1.9615 H   0  0  0  0  0
   15.3953   -0.8787   -2.8973 H   0  0  0  0  0
   12.1641   -1.8482   -3.9960 H   0  0  0  0  0
   13.8869   -1.7043   -4.3452 H   0  0  0  0  0
   12.8881   -0.2293   -4.2667 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 23 43  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL216602

>  <PubChem CID>
16098481

>  <Formula>
C20H21N3O5

>  <Molecular Weight>
383.404000

>  <IUPAC Name>
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(O1)C(C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1=CC=C(O1)[C@@H](C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C20H21N3O5/c1-10-8-9-14(28-10)11(2)21-15-16(19(26)18(15)25)22-13-7-5-6-12(17(13)24)20(27)23(3)4/h5-9,11,21-22,24H,1-4H3/t11-/m1/s1

>  <InChI Key>
ACYREHAZQPOKBX-LLVKDONJSA-N

