
 SCHEMBL14321839

 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.7544    1.6422   -1.3431 C   0  0  0  0  0
    0.0344    2.5461   -0.4058 C   0  0  0  0  0
    1.4262    1.9911   -0.4994 C   0  0  0  0  0
    2.4057    2.4574    0.0640 O   0  0  0  0  0
    1.4859    0.7807   -1.3415 C   0  0  0  0  0
    0.2393    0.6225   -1.7973 C   0  0  0  0  0
   -0.2053   -0.3732   -2.6214 O   0  0  0  0  0
    2.7431    0.0231   -1.5699 C   0  0  0  0  0
    3.0657   -0.9042   -0.3909 C   0  0  0  0  0
    4.3365   -1.6880   -0.6167 C   0  0  0  0  0
    5.5725   -1.0279   -0.6508 C   0  0  0  0  0
    6.7628   -1.7243   -0.9146 C   0  0  0  0  0
    6.7091   -3.1105   -1.0911 C   0  0  0  0  0
    5.4871   -3.7815   -1.0274 C   0  0  0  0  0
    4.3054   -3.0740   -0.8011 C   0  0  0  0  0
    8.0724   -0.9796   -1.0309 C   0  0  0  0  0
    8.0448    0.0034   -2.2046 C   0  0  0  0  0
    9.2839    0.7904   -2.2569 N   0  0  0  0  0
    9.4959    1.8462   -3.5551 S   0  0  0  0  0
   10.6658    2.6397   -3.2521 O   0  0  0  0  0
    9.3739    1.0889   -4.7803 O   0  0  0  0  0
    8.0698    2.9054   -3.4175 C   0  0  0  0  0
    8.1093    4.0060   -2.5551 C   0  0  0  0  0
    6.9758    4.8111   -2.4182 C   0  0  0  0  0
    5.8205    4.5158   -3.1446 C   0  0  0  0  0
    5.7906    3.4302   -4.0211 C   0  0  0  0  0
    6.9220    2.6255   -4.1687 C   0  0  0  0  0
    4.4208    5.4989   -2.9607 Cl  0  0  0  0  0
   -1.1482    2.2079   -2.1943 H   0  0  0  0  0
   -1.5971    1.1749   -0.8227 H   0  0  0  0  0
   -0.3265    2.4663    0.6238 H   0  0  0  0  0
    0.0126    3.5878   -0.7368 H   0  0  0  0  0
    0.5295   -0.9755   -2.8306 H   0  0  0  0  0
    3.5624    0.7333   -1.7405 H   0  0  0  0  0
    2.6684   -0.5645   -2.4933 H   0  0  0  0  0
    2.2289   -1.5963   -0.2298 H   0  0  0  0  0
    3.1702   -0.3308    0.5390 H   0  0  0  0  0
    5.6007    0.0479   -0.4808 H   0  0  0  0  0
    7.6160   -3.6798   -1.2834 H   0  0  0  0  0
    5.4553   -4.8600   -1.1614 H   0  0  0  0  0
    3.3636   -3.6166   -0.7658 H   0  0  0  0  0
    8.9058   -1.6818   -1.1585 H   0  0  0  0  0
    8.2610   -0.4492   -0.0889 H   0  0  0  0  0
    7.2017    0.6883   -2.0776 H   0  0  0  0  0
    7.9074   -0.5425   -3.1446 H   0  0  0  0  0
    9.6588    1.1636   -1.3858 H   0  0  0  0  0
    9.0087    4.2397   -1.9891 H   0  0  0  0  0
    6.9969    5.6645   -1.7445 H   0  0  0  0  0
    4.8909    3.2071   -4.5890 H   0  0  0  0  0
    6.8966    1.7790   -4.8521 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  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 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL14321839

>  <PubChem CID>
54757964

>  <Formula>
C21H22ClNO4S

>  <Molecular Weight>
419.920000

>  <IUPAC Name>
4-chloro-N-[2-[3-[2-(2-hydroxy-5-oxocyclopenten-1-yl)ethyl]phenyl]ethyl]benzenesulfonamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)C(=C1O)CCC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CC(=O)C(=C1O)CCC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClNO4S/c22-17-5-7-18(8-6-17)28(26,27)23-13-12-16-3-1-2-15(14-16)4-9-19-20(24)10-11-21(19)25/h1-3,5-8,14,23-24H,4,9-13H2

>  <InChI Key>
HRSNWHSFAMLNGL-UHFFFAOYSA-N

