
 CHEMBL132573

 46 47  0  0  0  0  0  0  0  0999 V2000
   -0.5332    1.1427   -0.9864 C   0  0  0  0  0
   -1.4486   -0.0923   -0.8245 C   0  0  0  0  0
   -0.5095   -1.3189   -0.8817 C   0  0  0  0  0
    0.5857   -0.8110   -1.7664 C   0  0  0  0  0
    0.5718    0.5851   -1.8244 C   0  0  0  0  0
    1.5249    1.2813   -2.5456 C   0  0  0  0  0
    2.4979    0.5524   -3.2313 C   0  0  0  0  0
    2.5211   -0.8571   -3.1819 C   0  0  0  0  0
    1.5569   -1.5434   -2.4285 C   0  0  0  0  0
    3.6253   -1.6144   -3.8779 C   0  0  0  0  0
    4.8339   -1.6598   -2.9828 C   0  0  0  0  0
    4.9584   -2.6000   -2.1394 O   0  0  0  0  0
    5.6921   -0.7280   -3.0354 O   0  0  0  0  0
   -2.2763   -0.0648    0.4577 C   0  0  0  0  0
   -3.2221    1.0716    0.4261 N   0  0  0  0  0
   -4.2357    1.2543    1.7773 S   0  0  0  0  0
   -3.8128    0.2876    2.7684 O   0  0  0  0  0
   -4.2179    2.6775    2.0362 O   0  0  0  0  0
   -5.8318    0.7896    1.0824 C   0  0  0  0  0
   -6.9048    0.9425    2.1320 C   0  0  0  0  0
   -6.9685    0.0681    3.2278 C   0  0  0  0  0
   -7.9593    0.2147    4.1997 C   0  0  0  0  0
   -8.9099    1.2250    4.0804 C   0  0  0  0  0
   -8.8681    2.0918    2.9905 C   0  0  0  0  0
   -7.8705    1.9543    2.0222 C   0  0  0  0  0
    6.5470   -1.4936   -1.2266 Na  0  0  0  0  0
   -0.1344    1.4890   -0.0266 H   0  0  0  0  0
   -1.0552    1.9614   -1.4904 H   0  0  0  0  0
   -2.1231   -0.1338   -1.6932 H   0  0  0  0  0
   -0.1029   -1.5729    0.1036 H   0  0  0  0  0
   -1.0173   -2.1883   -1.3094 H   0  0  0  0  0
    1.5277    2.3657   -2.5770 H   0  0  0  0  0
    3.2638    1.0833   -3.7947 H   0  0  0  0  0
    1.5817   -2.6271   -2.3545 H   0  0  0  0  0
    3.8749   -1.1309   -4.8300 H   0  0  0  0  0
    3.2992   -2.6326   -4.1239 H   0  0  0  0  0
   -1.6126    0.0351    1.3240 H   0  0  0  0  0
   -2.8403   -1.0001    0.5473 H   0  0  0  0  0
   -2.7993    1.9821    0.2302 H   0  0  0  0  0
   -5.7736   -0.2468    0.7379 H   0  0  0  0  0
   -6.0171    1.4466    0.2262 H   0  0  0  0  0
   -6.2353   -0.7285    3.3457 H   0  0  0  0  0
   -7.9843   -0.4584    5.0529 H   0  0  0  0  0
   -9.6801    1.3386    4.8384 H   0  0  0  0  0
   -9.6109    2.8803    2.8977 H   0  0  0  0  0
   -7.8549    2.6492    1.1850 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 14  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  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  CHG  2  13  -1  26   1
M  END

>  <Chemical Name>
CHEMBL132573

>  <PubChem CID>
44353319

>  <Formula>
C19H20NNaO4S

>  <Molecular Weight>
381.422000

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

>  <XlogP>
-10000

>  <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.[Na+]

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

>  <InChI Std. ID>
InChI=1S/C19H21NO4S.Na/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);/q;+1/p-1

>  <InChI Key>
KEUJCRZAXZFLPV-UHFFFAOYSA-M

