
 CHEMBL1829811

 68 70  0  0  0  0  0  0  0  0999 V2000
    3.1895    9.1287    3.3950 C   0  0  0  0  0
    3.0720    7.6052    3.4472 C   0  0  0  0  0
    1.6030    7.1887    3.5213 C   0  0  0  0  0
    3.7823    6.9824    2.2380 C   0  0  0  0  0
    3.7557    5.5538    2.3337 O   0  0  0  0  0
    4.2936    4.9012    1.2481 C   0  0  0  0  0
    3.8171    3.7410    0.7797 C   0  0  0  0  0
    4.6956    3.4007   -0.3600 C   0  0  0  0  0
    4.5916    2.3752   -1.0156 O   0  0  0  0  0
    5.6831    4.5001   -0.6628 C   0  0  0  0  0
    5.5309    5.4006    0.5636 C   0  0  0  0  0
    5.2750    5.1617   -1.9833 C   0  0  0  0  0
    6.1520    6.3249   -2.3826 C   0  0  0  0  0
    7.4429    6.1138   -2.8914 C   0  0  0  0  0
    8.2395    7.1969   -3.2930 C   0  0  0  0  0
    7.7379    8.4990   -3.1554 C   0  0  0  0  0
    6.4640    8.7177   -2.6376 C   0  0  0  0  0
    5.6719    7.6364   -2.2609 C   0  0  0  0  0
    9.6166    6.9821   -3.8783 C   0  0  0  0  0
   10.7312    6.7993   -2.8431 C   0  0  0  0  0
   10.7705    7.9208   -1.8936 N   0  0  0  0  0
   12.0097    7.9774   -0.7615 S   0  0  0  0  0
   13.2496    7.7980   -1.4843 O   0  0  0  0  0
   11.7690    9.1348    0.0654 O   0  0  0  0  0
   11.7078    6.5328    0.2215 C   0  0  0  0  0
   10.4383    6.3205    0.7690 C   0  0  0  0  0
   10.1839    5.1368    1.4649 C   0  0  0  0  0
   11.1954    4.1841    1.6091 C   0  0  0  0  0
   12.4635    4.4044    1.0700 C   0  0  0  0  0
   12.7238    5.5834    0.3713 C   0  0  0  0  0
   10.8721    2.7178    2.4484 Cl  0  0  0  0  0
    2.6519    2.9219    1.2363 C   0  0  0  0  0
    1.5809    2.8070    0.1492 C   0  0  0  0  0
    3.0818    1.5360    1.7213 C   0  0  0  0  0
    4.2396    9.4381    3.3603 H   0  0  0  0  0
    2.7360    9.5859    4.2805 H   0  0  0  0  0
    2.6889    9.5356    2.5094 H   0  0  0  0  0
    3.5632    7.2450    4.3600 H   0  0  0  0  0
    1.0515    7.5174    2.6340 H   0  0  0  0  0
    1.1221    7.6316    4.4004 H   0  0  0  0  0
    1.5021    6.1018    3.6018 H   0  0  0  0  0
    4.8229    7.3280    2.2348 H   0  0  0  0  0
    3.2936    7.2996    1.3074 H   0  0  0  0  0
    6.6970    4.0876   -0.7090 H   0  0  0  0  0
    5.4645    6.4547    0.2905 H   0  0  0  0  0
    6.3893    5.2818    1.2356 H   0  0  0  0  0
    4.2277    5.4917   -1.9333 H   0  0  0  0  0
    5.2966    4.4209   -2.7939 H   0  0  0  0  0
    7.8175    5.0972   -2.9986 H   0  0  0  0  0
    8.3345    9.3555   -3.4605 H   0  0  0  0  0
    6.0843    9.7314   -2.5398 H   0  0  0  0  0
    4.6724    7.8257   -1.8751 H   0  0  0  0  0
    9.8640    7.8286   -4.5319 H   0  0  0  0  0
    9.5898    6.1019   -4.5336 H   0  0  0  0  0
   11.6868    6.7268   -3.3727 H   0  0  0  0  0
   10.5690    5.8658   -2.2941 H   0  0  0  0  0
   10.5398    8.8515   -2.2385 H   0  0  0  0  0
    9.6497    7.0591    0.6400 H   0  0  0  0  0
    9.1981    4.9573    1.8857 H   0  0  0  0  0
   13.2487    3.6606    1.1823 H   0  0  0  0  0
   13.7091    5.7482   -0.0604 H   0  0  0  0  0
    2.1845    3.4286    2.0910 H   0  0  0  0  0
    1.9314    2.2285   -0.7122 H   0  0  0  0  0
    1.2753    3.7962   -0.2094 H   0  0  0  0  0
    0.6890    2.3056    0.5413 H   0  0  0  0  0
    3.5069    0.9313    0.9133 H   0  0  0  0  0
    2.2237    0.9873    2.1252 H   0  0  0  0  0
    3.8316    1.6129    2.5162 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 32 34  1  0  0  0
 32 33  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
 34 66  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1829811

>  <PubChem CID>
54757770

>  <Formula>
C27H34ClNO4S

>  <Molecular Weight>
504.082000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)COC1=C(C(=O)C(C1)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)C(C)C

>  <Isomeric SMILES>
CC(C)COC1=C(C(=O)C(C1)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)C(C)C

>  <InChI Std. ID>
InChI=1S/C27H34ClNO4S/c1-18(2)17-33-25-16-22(27(30)26(25)19(3)4)15-21-7-5-6-20(14-21)12-13-29-34(31,32)24-10-8-23(28)9-11-24/h5-11,14,18-19,22,29H,12-13,15-17H2,1-4H3

>  <InChI Key>
BRZOQIYHRHUAKO-UHFFFAOYSA-N

