
 CHEMBL132573

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.5192    0.4792   -2.3724 C   0  0  0  0  0
   -1.5850    0.2167   -0.8463 C   0  0  0  0  0
   -0.6617   -0.9969   -0.5974 C   0  0  0  0  0
    0.3567   -0.8177   -1.6813 C   0  0  0  0  0
   -0.1347    0.0100   -2.6986 C   0  0  0  0  0
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    1.9801   -0.0861   -3.7936 C   0  0  0  0  0
    2.4917   -0.9016   -2.7609 C   0  0  0  0  0
    1.6579   -1.2879   -1.7034 C   0  0  0  0  0
    3.9457   -1.3122   -2.7721 C   0  0  0  0  0
    4.8623   -0.1022   -2.5669 C   0  0  0  0  0
    5.3386    0.3983   -3.6281 O   0  0  0  0  0
    5.0534    0.2435   -1.3646 O   0  0  0  0  0
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    0.2161    1.8430   -0.2222 N   0  0  0  0  0
    0.7814    3.2165    0.5773 S   0  0  0  0  0
   -0.0154    4.3142    0.0626 O   0  0  0  0  0
    0.7942    2.9022    1.9900 O   0  0  0  0  0
    2.4579    3.3100   -0.0844 C   0  0  0  0  0
    3.1579    4.5096    0.4973 C   0  0  0  0  0
    2.9556    5.7930   -0.0317 C   0  0  0  0  0
    3.6332    6.8921    0.4981 C   0  0  0  0  0
    4.5180    6.7200    1.5608 C   0  0  0  0  0
    4.7238    5.4508    2.0988 C   0  0  0  0  0
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    4.1476   -2.0486   -1.9841 H   0  0  0  0  0
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    0.5028    1.8455   -1.2036 H   0  0  0  0  0
    2.3840    3.3997   -1.1732 H   0  0  0  0  0
    2.9730    2.3778    0.1645 H   0  0  0  0  0
    2.2714    5.9430   -0.8652 H   0  0  0  0  0
    3.4750    7.8805    0.0759 H   0  0  0  0  0
    5.0533    7.5728    1.9674 H   0  0  0  0  0
    5.4178    5.3093    2.9198 H   0  0  0  0  0
    4.2268    3.3612    1.9874 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 14  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
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  9 33  1  0  0  0
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M  CHG  1  13  -1
M  END

>  <Chemical Name>
CHEMBL132573

>  <PubChem CID>
91931036

>  <Formula>
C19H20NO4S-

>  <Molecular Weight>
358.432000

>  <IUPAC Name>
2-[2-[(benzylsulfonylamino)methyl]-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)CC3=CC=CC=C3

>  <Isomeric SMILES>
C1C(CC2=C1C=CC(=C2)CC(=O)[O-])CNS(=O)(=O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H21NO4S/c21-19(22)11-15-6-7-17-9-16(10-18(17)8-15)12-20-25(23,24)13-14-4-2-1-3-5-14/h1-8,16,20H,9-13H2,(H,21,22)/p-1

>  <InChI Key>
DDQRBAFDRGCBCN-UHFFFAOYSA-M

