
 CHEMBL253052

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.4140   -1.3394    2.3365 C   0  0  0  0  0
    4.7433   -0.0245    1.9539 C   0  0  0  0  0
    4.8823    0.3094    0.4532 C   0  0  0  0  0
    4.0803   -0.6579   -0.3755 C   0  0  0  0  0
    2.7430   -0.7581   -0.7056 C   0  0  0  0  0
    2.6097   -1.9249   -1.4971 C   0  0  0  0  0
    3.8716   -2.4753   -1.6028 C   0  0  0  0  0
    4.7693   -1.6996   -0.9264 O   0  0  0  0  0
    4.3899   -3.6980   -2.2654 C   0  0  0  0  0
    5.7083   -3.5951   -2.5832 F   0  0  0  0  0
    4.2748   -4.7814   -1.4498 F   0  0  0  0  0
    4.4844    1.7123    0.2306 N   0  0  0  0  0
    5.2667    2.7523    0.4436 C   0  0  0  0  0
    5.1891    4.1205    0.3177 C   0  0  0  0  0
    6.5655    4.2951    0.8468 C   0  0  0  0  0
    7.3516    5.1624    1.1430 O   0  0  0  0  0
    6.6559    2.8236    0.9577 C   0  0  0  0  0
    7.5198    2.0790    1.3514 O   0  0  0  0  0
    4.2623    4.9702   -0.0649 N   0  0  0  0  0
    4.2492    6.3817   -0.1830 C   0  0  0  0  0
    5.3924    7.1773   -0.2753 C   0  0  0  0  0
    5.2971    8.5743   -0.2967 C   0  0  0  0  0
    4.0507    9.2000   -0.2518 C   0  0  0  0  0
    2.8866    8.4272   -0.2288 C   0  0  0  0  0
    2.9973    7.0290   -0.1533 C   0  0  0  0  0
    1.8877    6.2140   -0.0271 O   0  0  0  0  0
    1.5396    9.0470   -0.1972 C   0  0  0  0  0
    0.7080    8.4967    0.5299 O   0  0  0  0  0
    1.2371   10.1607   -0.9790 N   0  0  0  0  0
   -0.0810   10.7548   -0.8228 C   0  0  0  0  0
    1.9710   10.5737   -2.1687 C   0  0  0  0  0
    5.3592   -1.4878    3.4198 H   0  0  0  0  0
    6.4705   -1.3380    2.0493 H   0  0  0  0  0
    4.9267   -2.1949    1.8595 H   0  0  0  0  0
    5.1985    0.7690    2.5588 H   0  0  0  0  0
    3.6851   -0.0610    2.2434 H   0  0  0  0  0
    5.9340    0.1988    0.1566 H   0  0  0  0  0
    1.9574   -0.0809   -0.4003 H   0  0  0  0  0
    1.7012   -2.3256   -1.9259 H   0  0  0  0  0
    3.8386   -3.9101   -3.1858 H   0  0  0  0  0
    3.5361    1.8221   -0.1196 H   0  0  0  0  0
    3.3029    4.6384   -0.2099 H   0  0  0  0  0
    6.3813    6.7377   -0.3405 H   0  0  0  0  0
    6.2060    9.1708   -0.3409 H   0  0  0  0  0
    3.9999   10.2852   -0.2331 H   0  0  0  0  0
    1.1504    6.7878    0.2867 H   0  0  0  0  0
   -0.4967   10.5540    0.1688 H   0  0  0  0  0
   -0.7473   10.3280   -1.5790 H   0  0  0  0  0
   -0.0091   11.8370   -0.9627 H   0  0  0  0  0
    2.8279    9.9367   -2.3855 H   0  0  0  0  0
    2.3010   11.6073   -2.0300 H   0  0  0  0  0
    1.2986   10.5234   -3.0310 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3 12  1  0  0  0
  3  4  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  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 26 46  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 47  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
 31 50  1  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253052

>  <PubChem CID>
44446569

>  <Formula>
C21H21F2N3O5

>  <Molecular Weight>
433.412000

>  <IUPAC Name>
3-[[2-[1-[5-(difluoromethyl)furan-2-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(C1=CC=C(O1)C(F)F)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CCC(C1=CC=C(O1)C(F)F)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C21H21F2N3O5/c1-4-11(13-8-9-14(31-13)20(22)23)24-15-16(19(29)18(15)28)25-12-7-5-6-10(17(12)27)21(30)26(2)3/h5-9,11,20,24-25,27H,4H2,1-3H3

>  <InChI Key>
DTKBCDNYQAWTDG-UHFFFAOYSA-N

