
 CHEMBL253706

 61 64  0  0  0  0  0  0  0  0999 V2000
    0.7136    1.7073   -1.3287 C   0  0  0  0  0
    2.2184    1.5090   -1.1883 C   0  0  0  0  0
    2.7253    1.7392    0.2500 C   0  0  0  0  0
    2.2454    0.6473    1.1662 C   0  0  0  0  0
    2.6737   -0.6417    1.4227 C   0  0  0  0  0
    1.8150   -1.1620    2.4238 C   0  0  0  0  0
    0.9032   -0.1682    2.6947 C   0  0  0  0  0
    1.1576    0.9329    1.9405 O   0  0  0  0  0
    1.9251   -2.4829    3.0251 C   0  0  0  0  0
    3.0568   -3.2401    3.2311 C   0  0  0  0  0
    2.7066   -4.4104    3.8285 O   0  0  0  0  0
    1.3420   -4.4402    4.0292 N   0  0  0  0  0
    0.8725   -3.2821    3.5452 C   0  0  0  0  0
   -0.5843   -3.0156    3.5973 C   0  0  0  0  0
    4.4980   -3.0579    2.9753 C   0  0  0  0  0
    4.1965    1.8419    0.2302 N   0  0  0  0  0
    4.8648    2.9458   -0.0388 C   0  0  0  0  0
    6.1782    3.3408   -0.1158 C   0  0  0  0  0
    5.7942    4.7193   -0.5083 C   0  0  0  0  0
    6.2877    5.7736   -0.8309 O   0  0  0  0  0
    4.3807    4.3001   -0.4041 C   0  0  0  0  0
    3.3356    4.8704   -0.5977 O   0  0  0  0  0
    7.3468    2.7521    0.0351 N   0  0  0  0  0
    8.6684    3.2460   -0.0887 C   0  0  0  0  0
    9.0210    4.5871    0.0715 C   0  0  0  0  0
   10.3249    5.0234   -0.1888 C   0  0  0  0  0
   11.3081    4.1161   -0.5854 C   0  0  0  0  0
   11.0067    2.7544   -0.6641 C   0  0  0  0  0
    9.6794    2.3384   -0.4604 C   0  0  0  0  0
    9.2886    1.0247   -0.6394 O   0  0  0  0  0
   12.0243    1.7455   -1.0431 C   0  0  0  0  0
   11.6315    0.8453   -1.7923 O   0  0  0  0  0
   13.3250    1.7832   -0.5319 N   0  0  0  0  0
   14.2034    0.6905   -0.9228 C   0  0  0  0  0
   13.7202    2.4746    0.6895 C   0  0  0  0  0
    0.4169    1.5989   -2.3769 H   0  0  0  0  0
    0.4182    2.7080   -0.9969 H   0  0  0  0  0
    0.1531    0.9699   -0.7464 H   0  0  0  0  0
    2.7114    2.2087   -1.8747 H   0  0  0  0  0
    2.4845    0.5016   -1.5338 H   0  0  0  0  0
    2.3159    2.6854    0.6279 H   0  0  0  0  0
    3.5067   -1.1335    0.9412 H   0  0  0  0  0
    0.0668   -0.0742    3.3730 H   0  0  0  0  0
   -0.9559   -2.6992    2.6176 H   0  0  0  0  0
   -0.8037   -2.2301    4.3269 H   0  0  0  0  0
   -1.1457   -3.9092    3.8909 H   0  0  0  0  0
    4.8189   -2.0500    3.2559 H   0  0  0  0  0
    4.7196   -3.2104    1.9147 H   0  0  0  0  0
    5.0971   -3.7699    3.5519 H   0  0  0  0  0
    4.6760    0.9703    0.4406 H   0  0  0  0  0
    7.3963    1.7298    0.0852 H   0  0  0  0  0
    8.2959    5.3226    0.4035 H   0  0  0  0  0
   10.5643    6.0798   -0.0894 H   0  0  0  0  0
   12.3025    4.4817   -0.8274 H   0  0  0  0  0
    9.9878    0.5953   -1.1856 H   0  0  0  0  0
   13.9805    0.3429   -1.9356 H   0  0  0  0  0
   14.0575   -0.1396   -0.2239 H   0  0  0  0  0
   15.2441    1.0246   -0.8872 H   0  0  0  0  0
   13.0734    3.3084    0.9510 H   0  0  0  0  0
   14.7417    2.8477    0.5670 H   0  0  0  0  0
   13.6904    1.7591    1.5168 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3 16  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 30 55  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 56  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 35 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253706

>  <PubChem CID>
44446604

>  <Formula>
C25H26N4O6

>  <Molecular Weight>
478.505000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(C1=CC(=CO1)C2=C(ON=C2C)C)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <Isomeric SMILES>
CCC(C1=CC(=CO1)C2=C(ON=C2C)C)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C25H26N4O6/c1-6-16(18-10-14(11-34-18)19-12(2)28-35-13(19)3)26-20-21(24(32)23(20)31)27-17-9-7-8-15(22(17)30)25(33)29(4)5/h7-11,16,26-27,30H,6H2,1-5H3

>  <InChI Key>
HPCHAHFHNCQQJC-UHFFFAOYSA-N

