
 CHEMBL341221

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.5936    0.9855   -0.9235 C   0  0  0  0  0
   -2.0296   -0.4928   -0.7894 C   0  0  0  0  0
   -0.9419   -1.3225   -1.5072 C   0  0  0  0  0
    0.2607   -0.4569   -1.3224 C   0  0  0  0  0
   -0.1033    0.8519   -0.9930 C   0  0  0  0  0
    0.8579    1.8106   -0.7304 C   0  0  0  0  0
    2.2033    1.4290   -0.7726 C   0  0  0  0  0
    2.5790    0.1080   -1.0957 C   0  0  0  0  0
    1.5878   -0.8361   -1.3957 C   0  0  0  0  0
    4.0353   -0.2957   -1.1173 C   0  0  0  0  0
    4.3947   -1.3241   -0.0393 C   0  0  0  0  0
    3.9676   -2.5013   -0.2333 O   0  0  0  0  0
    5.1298   -0.8910    0.8950 O   0  0  0  0  0
   -2.2448   -0.9453    0.6722 C   0  0  0  0  0
   -1.1472   -0.5643    1.5643 N   0  0  0  0  0
   -1.2548   -0.9097    3.2020 S   0  0  0  0  0
   -0.0557   -0.4261    3.8430 O   0  0  0  0  0
   -2.5690   -0.4938    3.6466 O   0  0  0  0  0
   -1.2045   -2.6846    3.2378 C   0  0  0  0  0
   -2.2911   -3.4019    3.7488 C   0  0  0  0  0
   -2.2362   -4.7949    3.7898 C   0  0  0  0  0
   -1.1029   -5.4625    3.3215 C   0  0  0  0  0
   -0.0201   -4.7406    2.8137 C   0  0  0  0  0
   -0.0643   -3.3470    2.7733 C   0  0  0  0  0
   -1.9251    1.5994   -0.0813 H   0  0  0  0  0
   -1.9640    1.4164   -1.8603 H   0  0  0  0  0
   -2.9889   -0.6447   -1.3013 H   0  0  0  0  0
   -0.8127   -2.3166   -1.0694 H   0  0  0  0  0
   -1.1637   -1.4170   -2.5759 H   0  0  0  0  0
    0.5837    2.8232   -0.4560 H   0  0  0  0  0
    2.9715    2.1596   -0.5281 H   0  0  0  0  0
    1.8652   -1.8620   -1.6281 H   0  0  0  0  0
    4.6727    0.5896   -0.9977 H   0  0  0  0  0
    4.2773   -0.7104   -2.1036 H   0  0  0  0  0
   -2.3858   -2.0310    0.6925 H   0  0  0  0  0
   -3.1678   -0.4810    1.0387 H   0  0  0  0  0
   -0.1844   -0.5923    1.2127 H   0  0  0  0  0
   -3.1712   -2.8850    4.1236 H   0  0  0  0  0
   -3.0720   -5.3602    4.1939 H   0  0  0  0  0
   -1.0567   -6.5479    3.3592 H   0  0  0  0  0
    0.8669   -5.2602    2.4557 H   0  0  0  0  0
    0.7925   -2.7921    2.3905 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  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 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  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 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 40  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  13  -1
M  END

>  <Chemical Name>
CHEMBL341221

>  <PubChem CID>
18921479

>  <Formula>
C18H18NO4S-

>  <Molecular Weight>
344.405000

>  <IUPAC Name>
2-[2-(benzenesulfonamidomethyl)-2,3-dihydro-1H-inden-5-yl]acetate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C18H19NO4S/c20-18(21)11-13-6-7-15-9-14(10-16(15)8-13)12-19-24(22,23)17-4-2-1-3-5-17/h1-8,14,19H,9-12H2,(H,20,21)/p-1

>  <InChI Key>
IOVKLLOBQBHETL-UHFFFAOYSA-M

