
 CHEMBL340073

 48 48  0  0  0  0  0  0  0  0999 V2000
   10.6000    2.3950    4.4632 C   0  0  0  0  0
   10.4394    3.6800    3.6652 C   0  0  0  0  0
    9.7581    4.7718    4.4915 C   0  0  0  0  0
    9.6850    6.1205    3.7704 C   0  0  0  0  0
    8.8598    6.0724    2.4887 C   0  0  0  0  0
    8.6140    7.6911    1.7550 S   0  0  0  0  0
    7.8962    7.5298    0.5135 O   0  0  0  0  0
    8.1209    8.5880    2.7877 O   0  0  0  0  0
   10.1605    8.1981    1.3967 N   0  0  0  0  0
   10.9020    7.5949    0.2728 C   0  0  0  0  0
   12.3600    8.1124    0.1355 C   0  0  0  0  0
   12.4758    9.6559    0.1265 C   0  0  0  0  0
   12.6479    9.9339    1.5893 C   0  0  0  0  0
   13.0684    8.7778    2.2656 C   0  0  0  0  0
   13.2602    7.6478    1.3037 C   0  0  0  0  0
   13.1129    8.7290    3.6471 C   0  0  0  0  0
   12.6987    9.8595    4.3636 C   0  0  0  0  0
   12.3440   11.0414    3.6728 C   0  0  0  0  0
   12.3211   11.0852    2.2794 C   0  0  0  0  0
   12.5051    9.7746    5.8635 C   0  0  0  0  0
   11.0419    9.6188    6.2809 C   0  0  0  0  0
   10.8221    9.4801    7.5145 O   0  0  0  0  0
   10.1523    9.6518    5.3732 O   0  0  0  0  0
    8.3756    9.9131    4.6203 Na  0  0  0  0  0
   11.0242    1.6092    3.8325 H   0  0  0  0  0
    9.6343    2.0441    4.8419 H   0  0  0  0  0
   11.2697    2.5458    5.3161 H   0  0  0  0  0
    9.8491    3.4609    2.7696 H   0  0  0  0  0
   11.4255    4.0236    3.3322 H   0  0  0  0  0
   10.3080    4.9128    5.4300 H   0  0  0  0  0
    8.7460    4.4488    4.7650 H   0  0  0  0  0
   10.6994    6.4724    3.5525 H   0  0  0  0  0
    9.2472    6.8504    4.4619 H   0  0  0  0  0
    7.8566    5.6828    2.6950 H   0  0  0  0  0
    9.3177    5.4379    1.7254 H   0  0  0  0  0
   10.6998    8.4695    2.2240 H   0  0  0  0  0
   10.3641    7.8224   -0.6551 H   0  0  0  0  0
   10.9272    6.5069    0.3905 H   0  0  0  0  0
   12.7469    7.7029   -0.8053 H   0  0  0  0  0
   11.5890   10.1351   -0.2957 H   0  0  0  0  0
   13.3702    9.9820   -0.4169 H   0  0  0  0  0
   12.9510    6.6830    1.7144 H   0  0  0  0  0
   14.3119    7.6014    0.9970 H   0  0  0  0  0
   13.3784    7.8109    4.1623 H   0  0  0  0  0
   12.0179   11.9124    4.2380 H   0  0  0  0  0
   11.9797   11.9755    1.7596 H   0  0  0  0  0
   12.9171   10.6780    6.3286 H   0  0  0  0  0
   13.0699    8.9273    6.2628 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  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  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
M  CHG  2  23  -1  24   1
M  END

>  <Chemical Name>
CHEMBL340073

>  <PubChem CID>
44353307

>  <Formula>
C17H24NNaO4S

>  <Molecular Weight>
361.432000

>  <IUPAC Name>
sodium;2-[2-[(pentylsulfonylamino)methyl]-2,3-dihydro-1H-inden-5-yl]acetate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCS(=O)(=O)NCC1CC2=C(C1)C=C(C=C2)CC(=O)[O-].[Na+]

>  <Isomeric SMILES>
CCCCCS(=O)(=O)NCC1CC2=C(C1)C=C(C=C2)CC(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C17H25NO4S.Na/c1-2-3-4-7-23(21,22)18-12-14-9-15-6-5-13(11-17(19)20)8-16(15)10-14;/h5-6,8,14,18H,2-4,7,9-12H2,1H3,(H,19,20);/q;+1/p-1

>  <InChI Key>
IMCLYGLVOGUNQN-UHFFFAOYSA-M

