
 CHEMBL336352

 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.3614    1.0152   -0.4626 C   0  0  0  0  0
   -2.1274   -0.3101   -0.7152 C   0  0  0  0  0
   -1.1083   -1.2247   -1.4335 C   0  0  0  0  0
    0.1778   -0.7644   -0.8233 C   0  0  0  0  0
    0.0405    0.5186   -0.2872 C   0  0  0  0  0
    1.1146    1.1644    0.2963 C   0  0  0  0  0
    2.3339    0.4830    0.3732 C   0  0  0  0  0
    2.4812   -0.8264   -0.1396 C   0  0  0  0  0
    1.3835   -1.4425   -0.7637 C   0  0  0  0  0
    3.7750   -1.5530   -0.0040 C   0  0  0  0  0
    3.9113   -2.7528   -0.4298 O   0  0  0  0  0
    4.7859   -1.0147    0.5675 O   0  0  0  0  0
   -2.6374   -0.9082    0.6186 C   0  0  0  0  0
   -3.4763   -2.1737    0.4320 C   0  0  0  0  0
   -3.9899   -2.6019    1.7375 N   0  0  0  0  0
   -4.7986   -4.0733    1.8267 S   0  0  0  0  0
   -5.5653   -4.0384    3.0529 O   0  0  0  0  0
   -5.4188   -4.3260    0.5463 O   0  0  0  0  0
   -3.4778   -5.2341    2.0686 C   0  0  0  0  0
   -3.2203   -6.2119    1.1025 C   0  0  0  0  0
   -2.2105   -7.1508    1.3275 C   0  0  0  0  0
   -1.4713   -7.1072    2.5109 C   0  0  0  0  0
   -1.7310   -6.1319    3.4750 C   0  0  0  0  0
   -2.7406   -5.1916    3.2572 C   0  0  0  0  0
   -0.2359   -8.2728    2.7881 Cl  0  0  0  0  0
    5.8974   -2.8165    0.3256 Na  0  0  0  0  0
   -1.7267    1.5519    0.4178 H   0  0  0  0  0
   -1.4123    1.6682   -1.3409 H   0  0  0  0  0
   -2.9978   -0.1253   -1.3565 H   0  0  0  0  0
   -1.2814   -2.2905   -1.2757 H   0  0  0  0  0
   -1.0942   -1.0159   -2.5093 H   0  0  0  0  0
    1.0184    2.1665    0.7005 H   0  0  0  0  0
    3.1860    0.9692    0.8473 H   0  0  0  0  0
    1.4775   -2.4443   -1.1753 H   0  0  0  0  0
   -3.2501   -0.1518    1.1275 H   0  0  0  0  0
   -1.8000   -1.1238    1.2949 H   0  0  0  0  0
   -2.8762   -2.9785   -0.0004 H   0  0  0  0  0
   -4.3176   -1.9565   -0.2342 H   0  0  0  0  0
   -4.4215   -1.8997    2.3378 H   0  0  0  0  0
   -3.8032   -6.2581    0.1852 H   0  0  0  0  0
   -2.0105   -7.9170    0.5826 H   0  0  0  0  0
   -1.1574   -6.1042    4.3980 H   0  0  0  0  0
   -2.9536   -4.4390    4.0131 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  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 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  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 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  CHG  2  12  -1  26   1
M  END

>  <Chemical Name>
CHEMBL336352

>  <PubChem CID>
44353043

>  <Formula>
C18H17ClNNaO4S

>  <Molecular Weight>
401.837000

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

>  <XlogP>
-10000

>  <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.[Na+]

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

>  <InChI Std. ID>
InChI=1S/C18H18ClNO4S.Na/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);/q;+1/p-1

>  <InChI Key>
GWQZHWIRNADWDT-UHFFFAOYSA-M

