
 CHEMBL340073

 47 48  0  0  0  0  0  0  0  0999 V2000
    6.6219    3.8455    5.1383 C   0  0  0  0  0
    6.4594    4.8963    4.0500 C   0  0  0  0  0
    6.7424    4.3124    2.6663 C   0  0  0  0  0
    6.5884    5.3610    1.5620 C   0  0  0  0  0
    6.8667    4.7479    0.1955 C   0  0  0  0  0
    6.6069    5.8769   -1.1693 S   0  0  0  0  0
    6.9155    5.1923   -2.4051 O   0  0  0  0  0
    5.3324    6.5404   -0.9853 O   0  0  0  0  0
    7.7761    7.0624   -0.9269 N   0  0  0  0  0
    9.1399    6.7774   -1.4159 C   0  0  0  0  0
   10.0616    7.9716   -1.1529 C   0  0  0  0  0
   10.1803    8.3261    0.3463 C   0  0  0  0  0
   11.6230    8.6824    0.4901 C   0  0  0  0  0
   12.3550    8.3097   -0.6350 C   0  0  0  0  0
   11.4889    7.6878   -1.6783 C   0  0  0  0  0
   13.7333    8.4641   -0.6781 C   0  0  0  0  0
   14.3983    8.9907    0.4386 C   0  0  0  0  0
   13.6393    9.4000    1.5557 C   0  0  0  0  0
   12.2501    9.2410    1.5898 C   0  0  0  0  0
   15.8984    9.1874    0.4503 C   0  0  0  0  0
   16.6963    8.1083   -0.2854 C   0  0  0  0  0
   16.9499    8.3563   -1.5013 O   0  0  0  0  0
   17.0475    7.1135    0.4134 O   0  0  0  0  0
    7.6538    3.4809    5.1788 H   0  0  0  0  0
    6.3735    4.2690    6.1162 H   0  0  0  0  0
    5.9630    2.9896    4.9615 H   0  0  0  0  0
    7.1408    5.7310    4.2508 H   0  0  0  0  0
    5.4385    5.2935    4.0845 H   0  0  0  0  0
    6.0532    3.4804    2.4766 H   0  0  0  0  0
    7.7584    3.9006    2.6418 H   0  0  0  0  0
    7.2728    6.1990    1.7438 H   0  0  0  0  0
    5.5718    5.7712    1.5882 H   0  0  0  0  0
    6.1875    3.9058    0.0147 H   0  0  0  0  0
    7.8917    4.3687    0.1232 H   0  0  0  0  0
    7.4006    7.9778   -1.1856 H   0  0  0  0  0
    9.1087    6.5949   -2.4949 H   0  0  0  0  0
    9.5253    5.8818   -0.9182 H   0  0  0  0  0
    9.6678    8.8525   -1.6813 H   0  0  0  0  0
    9.9414    7.4763    0.9931 H   0  0  0  0  0
    9.5322    9.1724    0.5977 H   0  0  0  0  0
   11.7009    6.6157   -1.7474 H   0  0  0  0  0
   11.6423    8.1533   -2.6576 H   0  0  0  0  0
   14.2945    8.1545   -1.5576 H   0  0  0  0  0
   14.1463    9.8280    2.4175 H   0  0  0  0  0
   11.6885    9.5332    2.4695 H   0  0  0  0  0
   16.2582    9.2079    1.4876 H   0  0  0  0  0
   16.1260   10.1690    0.0181 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  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  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  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 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  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 41  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
M  CHG  1  23  -1
M  END

>  <Chemical Name>
CHEMBL340073

>  <PubChem CID>
91931041

>  <Formula>
C17H24NO4S-

>  <Molecular Weight>
338.442000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C17H25NO4S/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)/p-1

>  <InChI Key>
AAXFWSSVYINXCB-UHFFFAOYSA-M

