
 CHEMBL336352

 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.9529   -2.0563   -0.4499 C   0  0  0  0  0
   -2.2408   -1.1996   -0.4895 C   0  0  0  0  0
   -3.0150   -1.6608   -1.7468 C   0  0  0  0  0
   -2.5704   -3.0832   -1.8671 C   0  0  0  0  0
   -1.3974   -3.3060   -1.1404 C   0  0  0  0  0
   -0.8062   -4.5555   -1.1066 C   0  0  0  0  0
   -1.4302   -5.6006   -1.7947 C   0  0  0  0  0
   -2.6282   -5.3994   -2.5190 C   0  0  0  0  0
   -3.1871   -4.1100   -2.5625 C   0  0  0  0  0
   -3.3127   -6.5580   -3.2185 C   0  0  0  0  0
   -4.4659   -6.3347   -3.7067 O   0  0  0  0  0
   -2.6945   -7.6680   -3.2467 O   0  0  0  0  0
   -3.0770   -1.3106    0.8100 C   0  0  0  0  0
   -3.6180   -2.7052    1.1448 C   0  0  0  0  0
   -4.3784   -2.6349    2.4037 N   0  0  0  0  0
   -5.0199   -4.0770    3.0083 S   0  0  0  0  0
   -3.9886   -5.0882    3.0105 O   0  0  0  0  0
   -5.7285   -3.7163    4.2189 O   0  0  0  0  0
   -6.2421   -4.5017    1.7854 C   0  0  0  0  0
   -5.8982   -5.2965    0.6864 C   0  0  0  0  0
   -6.8718   -5.6128   -0.2670 C   0  0  0  0  0
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   -9.3908   -5.5554   -1.2574 Cl  0  0  0  0  0
   -0.6055   -2.2413    0.5706 H   0  0  0  0  0
   -0.1538   -1.5826   -1.0304 H   0  0  0  0  0
   -1.9724   -0.1402   -0.5920 H   0  0  0  0  0
   -4.0986   -1.5657   -1.6314 H   0  0  0  0  0
   -2.6903   -1.1012   -2.6308 H   0  0  0  0  0
    0.1029   -4.7388   -0.5450 H   0  0  0  0  0
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   -4.1045   -3.9426   -3.1217 H   0  0  0  0  0
   -3.9238   -0.6151    0.7319 H   0  0  0  0  0
   -2.4696   -0.9488    1.6501 H   0  0  0  0  0
   -2.7969   -3.4161    1.2691 H   0  0  0  0  0
   -4.2823   -3.0376    0.3453 H   0  0  0  0  0
   -5.0402   -1.8672    2.4941 H   0  0  0  0  0
   -4.8804   -5.6599    0.5471 H   0  0  0  0  0
   -6.5957   -6.2084   -1.1382 H   0  0  0  0  0
   -9.5506   -4.0416    1.1415 H   0  0  0  0  0
   -7.8347   -3.4579    2.8238 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 38  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  CHG  1  12  -1
M  END

>  <Chemical Name>
CHEMBL336352

>  <PubChem CID>
91931051

>  <Formula>
C18H17ClNO4S-

>  <Molecular Weight>
378.847000

>  <IUPAC Name>
2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1H-indene-5-carboxylate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(CC2=C1C=CC(=C2)C(=O)[O-])CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1C(CC2=C1C=CC(=C2)C(=O)[O-])CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H18ClNO4S/c19-16-3-5-17(6-4-16)25(23,24)20-8-7-12-9-13-1-2-14(18(21)22)11-15(13)10-12/h1-6,11-12,20H,7-10H2,(H,21,22)/p-1

>  <InChI Key>
FMJOLGVWTLFNLG-UHFFFAOYSA-M

