
 CHEMBL253051

 49 51  0  0  0  0  0  0  0  0999 V2000
    3.4184    1.1745   -2.7924 C   0  0  0  0  0
    4.5024    1.8147   -1.9289 C   0  0  0  0  0
    3.9871    2.2671   -0.5490 C   0  0  0  0  0
    3.4813    1.1327    0.2950 C   0  0  0  0  0
    3.7698   -0.2136    0.3983 C   0  0  0  0  0
    2.9236   -0.7290    1.4109 C   0  0  0  0  0
    2.1808    0.3310    1.8796 C   0  0  0  0  0
    2.5134    1.4635    1.2028 O   0  0  0  0  0
    1.0023    0.2940    3.1280 Cl  0  0  0  0  0
    4.9949    3.1752    0.0574 N   0  0  0  0  0
    5.3515    3.1086    1.3310 C   0  0  0  0  0
    5.3320    3.9454    2.4245 C   0  0  0  0  0
    5.9467    2.9048    3.2861 C   0  0  0  0  0
    6.3429    2.7286    4.4132 O   0  0  0  0  0
    5.9493    2.0010    2.1149 C   0  0  0  0  0
    6.3760    0.8839    1.9525 O   0  0  0  0  0
    4.9074    5.1734    2.6302 N   0  0  0  0  0
    4.8267    6.0167    3.7663 C   0  0  0  0  0
    5.3083    5.7001    5.0345 C   0  0  0  0  0
    5.2441    6.6270    6.0820 C   0  0  0  0  0
    4.6667    7.8818    5.8871 C   0  0  0  0  0
    4.0981    8.2037    4.6535 C   0  0  0  0  0
    4.2292    7.2868    3.5933 C   0  0  0  0  0
    3.7986    7.5843    2.3122 O   0  0  0  0  0
    3.4527    9.5193    4.4013 C   0  0  0  0  0
    3.6537   10.0038    3.2842 O   0  0  0  0  0
    2.6440   10.1432    5.3528 N   0  0  0  0  0
    2.1820    9.5683    6.6091 C   0  0  0  0  0
    2.2250   11.5148    5.1010 C   0  0  0  0  0
    3.7795    1.0452   -3.8175 H   0  0  0  0  0
    2.5200    1.7992   -2.8273 H   0  0  0  0  0
    3.1348    0.1871   -2.4166 H   0  0  0  0  0
    4.8891    2.6877   -2.4710 H   0  0  0  0  0
    5.3455    1.1208   -1.8234 H   0  0  0  0  0
    3.1117    2.9059   -0.7387 H   0  0  0  0  0
    4.5077   -0.7560   -0.1776 H   0  0  0  0  0
    2.8706   -1.7476    1.7675 H   0  0  0  0  0
    4.8451    4.1089   -0.3255 H   0  0  0  0  0
    4.4706    5.6829    1.8538 H   0  0  0  0  0
    5.7707    4.7464    5.2484 H   0  0  0  0  0
    5.6619    6.3641    7.0520 H   0  0  0  0  0
    4.6790    8.5973    6.7036 H   0  0  0  0  0
    3.6609    8.5597    2.2784 H   0  0  0  0  0
    2.2990    8.4850    6.6395 H   0  0  0  0  0
    1.1159    9.7844    6.7303 H   0  0  0  0  0
    2.7366   10.0329    7.4298 H   0  0  0  0  0
    1.1654   11.6258    5.3504 H   0  0  0  0  0
    2.3660   11.8056    4.0568 H   0  0  0  0  0
    2.8198   12.1779    5.7359 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  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 24 43  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 44  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253051

>  <PubChem CID>
44446567

>  <Formula>
C20H20ClN3O5

>  <Molecular Weight>
417.846000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C20H20ClN3O5/c1-4-11(13-8-9-14(21)29-13)22-15-16(19(27)18(15)26)23-12-7-5-6-10(17(12)25)20(28)24(2)3/h5-9,11,22-23,25H,4H2,1-3H3

>  <InChI Key>
GYUXYROXDXSLDH-UHFFFAOYSA-N

