
 CHEMBL246941

 55 57  0  0  0  0  0  0  0  0999 V2000
    7.9459    1.0844    6.5086 C   0  0  0  0  0
    7.5581   -0.0886    5.6077 C   0  0  0  0  0
    6.1850   -0.6358    6.0062 C   0  0  0  0  0
    7.6331    0.2879    4.1543 C   0  0  0  0  0
    8.7169    0.1062    3.3184 C   0  0  0  0  0
    8.4393    0.5250    2.0603 O   0  0  0  0  0
    7.1557    0.9888    2.0594 C   0  0  0  0  0
    6.6344    0.8955    3.3359 C   0  0  0  0  0
    6.6193    1.4377    0.7314 C   0  0  0  0  0
    5.1109    1.1847    0.6305 C   0  0  0  0  0
    6.8665    2.8560    0.4237 N   0  0  0  0  0
    7.9326    3.2874   -0.2251 C   0  0  0  0  0
    8.4690    4.4955   -0.6215 C   0  0  0  0  0
    9.6678    3.8223   -1.1810 C   0  0  0  0  0
   10.7402    4.0673   -1.6866 O   0  0  0  0  0
    9.0246    2.5309   -0.8841 C   0  0  0  0  0
    9.3137    1.3940   -1.1712 O   0  0  0  0  0
    8.1113    5.7578   -0.5168 N   0  0  0  0  0
    8.7273    6.9786   -0.8983 C   0  0  0  0  0
    9.8538    7.0787   -1.7122 C   0  0  0  0  0
   10.4877    8.3084   -1.9169 C   0  0  0  0  0
    9.9796    9.4732   -1.3418 C   0  0  0  0  0
    8.7841    9.4358   -0.6199 C   0  0  0  0  0
    8.1947    8.1785   -0.3728 C   0  0  0  0  0
    7.0696    8.0362    0.4211 O   0  0  0  0  0
    8.1718   10.6596   -0.0249 C   0  0  0  0  0
    7.5284   10.4863    1.0154 O   0  0  0  0  0
    8.2923   11.9214   -0.6135 N   0  0  0  0  0
    7.7444   13.0596    0.1100 C   0  0  0  0  0
    8.7154   12.2039   -1.9786 C   0  0  0  0  0
    8.9575    1.4368    6.2782 H   0  0  0  0  0
    7.9282    0.7874    7.5629 H   0  0  0  0  0
    7.2617    1.9307    6.3822 H   0  0  0  0  0
    8.2848   -0.8942    5.7825 H   0  0  0  0  0
    5.4040    0.1280    5.9214 H   0  0  0  0  0
    6.1948   -0.9871    7.0438 H   0  0  0  0  0
    5.8982   -1.4804    5.3698 H   0  0  0  0  0
    9.7080   -0.3027    3.4618 H   0  0  0  0  0
    5.6378    1.1895    3.6347 H   0  0  0  0  0
    7.0766    0.8081   -0.0424 H   0  0  0  0  0
    4.5490    1.7869    1.3537 H   0  0  0  0  0
    4.8744    0.1303    0.8136 H   0  0  0  0  0
    4.7426    1.4441   -0.3684 H   0  0  0  0  0
    6.2853    3.4944    0.9625 H   0  0  0  0  0
    7.2537    5.9968   -0.0060 H   0  0  0  0  0
   10.2805    6.2148   -2.2037 H   0  0  0  0  0
   11.3936    8.3464   -2.5188 H   0  0  0  0  0
   10.5368   10.3962   -1.4658 H   0  0  0  0  0
    6.9441    8.8926    0.8931 H   0  0  0  0  0
    7.6225   12.8476    1.1752 H   0  0  0  0  0
    6.7656   13.3006   -0.3170 H   0  0  0  0  0
    8.4149   13.9162   -0.0035 H   0  0  0  0  0
    8.7280   11.3124   -2.6053 H   0  0  0  0  0
    9.7107   12.6586   -1.9417 H   0  0  0  0  0
    8.0194   12.9167   -2.4325 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  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
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 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
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 18 19  1  0  0  0
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 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL246941

>  <PubChem CID>
9978981

>  <Formula>
C22H25N3O5

>  <Molecular Weight>
411.458000

>  <IUPAC Name>
3-[[3,4-dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)ethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C22H25N3O5/c1-11(2)13-9-16(30-10-13)12(3)23-17-18(21(28)20(17)27)24-15-8-6-7-14(19(15)26)22(29)25(4)5/h6-12,23-24,26H,1-5H3/t12-/m1/s1

>  <InChI Key>
FPOWMMYKRZVTRO-GFCCVEGCSA-N

