
 CHEMBL1829809

 65 67  0  0  0  0  0  0  0  0999 V2000
    3.3750    4.8228    4.5779 C   0  0  0  0  0
    2.3910    5.1815    3.4742 C   0  0  0  0  0
    2.6123    4.3611    2.2581 C   0  0  0  0  0
    2.0277    3.2417    1.8167 C   0  0  0  0  0
    2.6497    2.6477    0.5919 C   0  0  0  0  0
    3.4540    3.8113   -0.0003 C   0  0  0  0  0
    3.5930    4.7066    1.2106 C   0  0  0  0  0
    4.3808    5.6340    1.3215 O   0  0  0  0  0
    2.6567    4.4965   -1.1179 C   0  0  0  0  0
    3.3125    5.7097   -1.7280 C   0  0  0  0  0
    2.6816    6.9604   -1.6475 C   0  0  0  0  0
    3.2536    8.0986   -2.2326 C   0  0  0  0  0
    4.4816    7.9784   -2.8921 C   0  0  0  0  0
    5.1168    6.7391   -2.9766 C   0  0  0  0  0
    4.5340    5.6091   -2.4022 C   0  0  0  0  0
    2.5601    9.4328   -2.1284 C   0  0  0  0  0
    3.0408   10.2456   -0.9238 C   0  0  0  0  0
    2.2371   11.4738   -0.8125 N   0  0  0  0  0
    2.5899   12.5510    0.4291 S   0  0  0  0  0
    4.0217   12.5607    0.6299 O   0  0  0  0  0
    1.8598   13.7614    0.1261 O   0  0  0  0  0
    1.8180   11.7857    1.8321 C   0  0  0  0  0
    0.4663   12.0277    2.0967 C   0  0  0  0  0
   -0.1277   11.4489    3.2208 C   0  0  0  0  0
    0.6316   10.6427    4.0711 C   0  0  0  0  0
    1.9837   10.4137    3.8135 C   0  0  0  0  0
    2.5840   10.9924    2.6936 C   0  0  0  0  0
   -0.1053    9.9273    5.4515 Cl  0  0  0  0  0
    1.0456    2.5455    2.4667 O   0  0  0  0  0
   -0.2686    3.0473    2.1771 C   0  0  0  0  0
   -0.9129    2.2981    0.9997 C   0  0  0  0  0
   -0.9707    0.7919    1.2584 C   0  0  0  0  0
   -2.3105    2.8447    0.7141 C   0  0  0  0  0
    3.1997    5.4486    5.4587 H   0  0  0  0  0
    4.4112    4.9743    4.2570 H   0  0  0  0  0
    3.2627    3.7759    4.8809 H   0  0  0  0  0
    2.4867    6.2457    3.2285 H   0  0  0  0  0
    1.3698    5.0422    3.8460 H   0  0  0  0  0
    3.3108    1.8228    0.8831 H   0  0  0  0  0
    1.9131    2.2526   -0.1122 H   0  0  0  0  0
    4.4372    3.4663   -0.3356 H   0  0  0  0  0
    1.6626    4.7780   -0.7439 H   0  0  0  0  0
    2.4722    3.7771   -1.9271 H   0  0  0  0  0
    1.7321    7.0514   -1.1231 H   0  0  0  0  0
    4.9531    8.8470   -3.3460 H   0  0  0  0  0
    6.0704    6.6531   -3.4913 H   0  0  0  0  0
    5.0436    4.6523   -2.4847 H   0  0  0  0  0
    1.4746    9.2773   -2.0709 H   0  0  0  0  0
    2.7231   10.0017   -3.0533 H   0  0  0  0  0
    4.0977   10.5018   -1.0540 H   0  0  0  0  0
    2.9358    9.6560   -0.0067 H   0  0  0  0  0
    1.9905   11.9707   -1.6682 H   0  0  0  0  0
   -0.1230   12.6637    1.4395 H   0  0  0  0  0
   -1.1780   11.6342    3.4314 H   0  0  0  0  0
    2.5757    9.7928    4.4814 H   0  0  0  0  0
    3.6416   10.8210    2.5011 H   0  0  0  0  0
   -0.2536    4.1297    1.9899 H   0  0  0  0  0
   -0.8678    2.8959    3.0829 H   0  0  0  0  0
   -0.3031    2.4545    0.1032 H   0  0  0  0  0
   -1.5969    0.5633    2.1273 H   0  0  0  0  0
    0.0274    0.3809    1.4412 H   0  0  0  0  0
   -1.3887    0.2676    0.3926 H   0  0  0  0  0
   -2.9746    2.7115    1.5746 H   0  0  0  0  0
   -2.7598    2.3315   -0.1430 H   0  0  0  0  0
   -2.2691    3.9133    0.4782 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1829809

>  <PubChem CID>
54757769

>  <Formula>
C26H32ClNO4S

>  <Molecular Weight>
490.055000

>  <IUPAC Name>
4-chloro-N-[2-[3-[[3-ethyl-4-(2-methylpropoxy)-2-oxocyclopent-3-en-1-yl]methyl]phenyl]ethyl]benzenesulfonamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=C(CC(C1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)OCC(C)C

>  <Isomeric SMILES>
CCC1=C(CC(C1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)OCC(C)C

>  <InChI Std. ID>
InChI=1S/C26H32ClNO4S/c1-4-24-25(32-17-18(2)3)16-21(26(24)29)15-20-7-5-6-19(14-20)12-13-28-33(30,31)23-10-8-22(27)9-11-23/h5-11,14,18,21,28H,4,12-13,15-17H2,1-3H3

>  <InChI Key>
PUALCUXULIBFJD-UHFFFAOYSA-N

