
 CHEMBL218115

 49 51  0  0  0  0  0  0  0  0999 V2000
    5.8094   -1.6550    1.7414 C   0  0  0  0  0
    4.9898   -0.4112    1.4169 C   0  0  0  0  0
    5.1392    0.0577   -0.0458 C   0  0  0  0  0
    4.5151   -0.9278   -0.9937 C   0  0  0  0  0
    3.2455   -1.0907   -1.5144 C   0  0  0  0  0
    3.2995   -2.2243   -2.3612 C   0  0  0  0  0
    4.5926   -2.6853   -2.3023 C   0  0  0  0  0
    5.3382   -1.9044   -1.4808 O   0  0  0  0  0
    4.5604    1.4109   -0.1667 N   0  0  0  0  0
    5.2173    2.5279    0.0770 C   0  0  0  0  0
    4.9529    3.8771    0.0991 C   0  0  0  0  0
    6.3476    4.1891    0.5156 C   0  0  0  0  0
    7.0451    5.1226    0.8258 O   0  0  0  0  0
    6.6316    2.7423    0.4683 C   0  0  0  0  0
    7.6165    2.0930    0.7134 O   0  0  0  0  0
    3.8961    4.6331   -0.1041 N   0  0  0  0  0
    3.7126    6.0376   -0.0400 C   0  0  0  0  0
    4.7460    6.9685   -0.1547 C   0  0  0  0  0
    4.5146    8.3312    0.0587 C   0  0  0  0  0
    3.2315    8.7929    0.3530 C   0  0  0  0  0
    2.1566    7.9021    0.3634 C   0  0  0  0  0
    2.4155    6.5261    0.2181 C   0  0  0  0  0
    1.4199    5.5758    0.3459 O   0  0  0  0  0
    0.7631    8.3490    0.6110 C   0  0  0  0  0
    0.0767    7.5907    1.3038 O   0  0  0  0  0
    0.2433    9.5176    0.0421 N   0  0  0  0  0
   -1.1723    9.7698    0.2724 C   0  0  0  0  0
    0.7970   10.2066   -1.1180 C   0  0  0  0  0
    5.7355   -1.8844    2.8094 H   0  0  0  0  0
    6.8666   -1.5022    1.5020 H   0  0  0  0  0
    5.4513   -2.5297    1.1906 H   0  0  0  0  0
    5.3160    0.3869    2.0958 H   0  0  0  0  0
    3.9349   -0.6030    1.6515 H   0  0  0  0  0
    6.2074    0.1100   -0.2969 H   0  0  0  0  0
    2.3856   -0.4683   -1.3124 H   0  0  0  0  0
    2.4960   -2.6534   -2.9430 H   0  0  0  0  0
    5.1157   -3.5121   -2.7625 H   0  0  0  0  0
    3.5605    1.4120   -0.3505 H   0  0  0  0  0
    2.9708    4.2009   -0.1863 H   0  0  0  0  0
    5.7539    6.6614   -0.4121 H   0  0  0  0  0
    5.3475    9.0290    0.0030 H   0  0  0  0  0
    3.0855    9.8477    0.5692 H   0  0  0  0  0
    0.6669    6.0160    0.8056 H   0  0  0  0  0
   -1.4980    9.3815    1.2415 H   0  0  0  0  0
   -1.7455    9.2735   -0.5177 H   0  0  0  0  0
   -1.3630   10.8462    0.2447 H   0  0  0  0  0
    1.8705   10.0858   -1.2316 H   0  0  0  0  0
    0.5776   11.2756   -1.0301 H   0  0  0  0  0
    0.3188    9.8091   -2.0178 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  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 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>
CHEMBL218115

>  <PubChem CID>
10150526

>  <Formula>
C20H21N3O5

>  <Molecular Weight>
383.404000

>  <IUPAC Name>
3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC=CO1)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC[C@H](C1=CC=CO1)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C20H21N3O5/c1-4-12(14-9-6-10-28-14)21-15-16(19(26)18(15)25)22-13-8-5-7-11(17(13)24)20(27)23(2)3/h5-10,12,21-22,24H,4H2,1-3H3/t12-/m1/s1

>  <InChI Key>
JBJWLRHFBRZPOP-GFCCVEGCSA-N

