
 CHEMBL131497

 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.3932    0.5917   -0.6849 C   0  0  0  0  0
   -2.5703   -0.8502   -0.1475 C   0  0  0  0  0
   -1.1438   -1.3620    0.1588 C   0  0  0  0  0
   -0.4131   -0.0913    0.4519 C   0  0  0  0  0
   -1.1210    1.0159   -0.0211 C   0  0  0  0  0
   -0.5999    2.2922    0.0986 C   0  0  0  0  0
    0.6455    2.4461    0.7145 C   0  0  0  0  0
    1.3713    1.3329    1.1888 C   0  0  0  0  0
    0.8284    0.0481    1.0482 C   0  0  0  0  0
    2.7110    1.5238    1.8600 C   0  0  0  0  0
    3.7655    2.1313    0.9338 C   0  0  0  0  0
    4.4688    1.3002    0.2885 O   0  0  0  0  0
    3.8521    3.3947    0.9679 O   0  0  0  0  0
   -3.4800   -0.8488    1.0929 C   0  0  0  0  0
   -3.6346   -2.2074    1.6195 N   0  0  0  0  0
   -4.5937   -2.4626    2.9683 S   0  0  0  0  0
   -5.7964   -1.6738    2.8246 O   0  0  0  0  0
   -4.6580   -3.8981    3.1507 O   0  0  0  0  0
   -3.6159   -1.7856    4.2820 C   0  0  0  0  0
   -3.8365   -0.4627    4.6804 C   0  0  0  0  0
   -3.0784    0.0986    5.7146 C   0  0  0  0  0
   -3.2609    1.4344    6.1039 C   0  0  0  0  0
   -2.4924    1.9883    7.1282 C   0  0  0  0  0
   -1.5370    1.2125    7.7775 C   0  0  0  0  0
   -1.3454   -0.1192    7.4032 C   0  0  0  0  0
   -2.1053   -0.6918    6.3706 C   0  0  0  0  0
   -1.9164   -2.0274    5.9717 C   0  0  0  0  0
   -2.6688   -2.5773    4.9313 C   0  0  0  0  0
   -3.2320    1.2452   -0.4272 H   0  0  0  0  0
   -2.2532    0.5849   -1.7712 H   0  0  0  0  0
   -3.0417   -1.4850   -0.9084 H   0  0  0  0  0
   -1.1029   -2.0607    0.9986 H   0  0  0  0  0
   -0.7081   -1.8342   -0.7287 H   0  0  0  0  0
   -1.1263    3.1590   -0.2850 H   0  0  0  0  0
    1.0815    3.4405    0.8093 H   0  0  0  0  0
    1.3831   -0.8211    1.3878 H   0  0  0  0  0
    3.0900    0.5648    2.2362 H   0  0  0  0  0
    2.5783    2.1614    2.7429 H   0  0  0  0  0
   -4.4655   -0.4670    0.8027 H   0  0  0  0  0
   -3.0742   -0.1928    1.8690 H   0  0  0  0  0
   -3.5924   -3.0078    0.9907 H   0  0  0  0  0
   -4.5891    0.1356    4.1702 H   0  0  0  0  0
   -3.9955    2.0599    5.6017 H   0  0  0  0  0
   -2.6329    3.0287    7.4098 H   0  0  0  0  0
   -0.9310    1.6464    8.5682 H   0  0  0  0  0
   -0.5858   -0.7044    7.9169 H   0  0  0  0  0
   -1.1704   -2.6460    6.4664 H   0  0  0  0  0
   -2.5049   -3.6097    4.6315 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  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 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 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 13  1  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 28  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
M  CHG  1  13  -1
M  END

>  <Chemical Name>
CHEMBL131497

>  <PubChem CID>
91931035

>  <Formula>
C22H20NO4S-

>  <Molecular Weight>
394.465000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(CC2=C1C=CC(=C2)CC(=O)[O-])CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
C1C(CC2=C1C=CC(=C2)CC(=O)[O-])CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C22H21NO4S/c24-22(25)12-15-5-6-19-10-16(11-20(19)9-15)14-23-28(26,27)21-8-7-17-3-1-2-4-18(17)13-21/h1-9,13,16,23H,10-12,14H2,(H,24,25)/p-1

>  <InChI Key>
AUGFRAXHMKPAMH-UHFFFAOYSA-M

