
 SCHEMBL14321291

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.2509    0.0720    3.0442 C   0  0  0  0  0
    3.8261   -1.1158    2.3795 C   0  0  0  0  0
    5.0783   -1.5743    2.3059 C   0  0  0  0  0
    5.2774   -2.8302    1.4949 C   0  0  0  0  0
    3.8383   -3.3039    1.2512 C   0  0  0  0  0
    3.0172   -2.1137    1.6636 C   0  0  0  0  0
    1.8145   -2.0018    1.4741 O   0  0  0  0  0
    6.0030   -2.5887    0.1520 C   0  0  0  0  0
    7.4347   -2.1372    0.3170 C   0  0  0  0  0
    7.7337   -0.7673    0.3634 C   0  0  0  0  0
    9.0316   -0.3185    0.6351 C   0  0  0  0  0
   10.0516   -1.2620    0.8049 C   0  0  0  0  0
    9.7712   -2.6270    0.7237 C   0  0  0  0  0
    8.4664   -3.0644    0.4938 C   0  0  0  0  0
    9.3018    1.1593    0.8017 C   0  0  0  0  0
    9.3023    1.6071    2.2695 C   0  0  0  0  0
    7.9555    1.5157    2.8639 N   0  0  0  0  0
    7.7663    2.0851    4.4403 S   0  0  0  0  0
    6.6556    1.3693    5.0252 O   0  0  0  0  0
    9.0699    2.1194    5.0663 O   0  0  0  0  0
    7.2171    3.7508    4.1783 C   0  0  0  0  0
    6.0658    3.9758    3.4149 C   0  0  0  0  0
    5.6020    5.2810    3.2407 C   0  0  0  0  0
    6.2857    6.3444    3.8325 C   0  0  0  0  0
    7.4345    6.1169    4.5938 C   0  0  0  0  0
    7.9058    4.8144    4.7680 C   0  0  0  0  0
    5.7032    7.9505    3.6299 Cl  0  0  0  0  0
    6.1445   -0.9829    2.9353 O   0  0  0  0  0
    4.0199    0.6693    3.5432 H   0  0  0  0  0
    2.5141   -0.2261    3.7960 H   0  0  0  0  0
    2.7527    0.7151    2.3105 H   0  0  0  0  0
    5.8179   -3.5822    2.0831 H   0  0  0  0  0
    3.5852   -4.1475    1.9015 H   0  0  0  0  0
    3.6400   -3.5636    0.2077 H   0  0  0  0  0
    5.4588   -1.8502   -0.4526 H   0  0  0  0  0
    5.9960   -3.5145   -0.4383 H   0  0  0  0  0
    6.9320   -0.0395    0.2376 H   0  0  0  0  0
   11.0721   -0.9421    1.0067 H   0  0  0  0  0
   10.5710   -3.3523    0.8524 H   0  0  0  0  0
    8.2633   -4.1326    0.4553 H   0  0  0  0  0
    8.5658    1.7385    0.2296 H   0  0  0  0  0
   10.2789    1.3861    0.3555 H   0  0  0  0  0
    9.6423    2.6475    2.3163 H   0  0  0  0  0
    9.9974    0.9844    2.8447 H   0  0  0  0  0
    7.4271    0.6462    2.7368 H   0  0  0  0  0
    5.5264    3.1421    2.9705 H   0  0  0  0  0
    4.7048    5.4617    2.6541 H   0  0  0  0  0
    7.9582    6.9471    5.0601 H   0  0  0  0  0
    8.7923    4.6375    5.3741 H   0  0  0  0  0
    6.8855   -1.6203    2.9397 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL14321291

>  <PubChem CID>
54669848

>  <Formula>
C21H22ClNO4S

>  <Molecular Weight>
419.920000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(CC1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)O

>  <Isomeric SMILES>
CC1=C(C(CC1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)O

>  <InChI Std. ID>
InChI=1S/C21H22ClNO4S/c1-14-20(24)13-17(21(14)25)12-16-4-2-3-15(11-16)9-10-23-28(26,27)19-7-5-18(22)6-8-19/h2-8,11,17,23,25H,9-10,12-13H2,1H3

>  <InChI Key>
QUMBJRZRFUYUMM-UHFFFAOYSA-N

