
 CHEMBL133420

 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.4129   -0.1212   -1.7653 C   0  0  0  0  0
   -1.9146   -0.9453   -0.5548 C   0  0  0  0  0
   -0.9993   -2.1980   -0.5357 C   0  0  0  0  0
    0.2945   -1.6071   -1.0183 C   0  0  0  0  0
    0.0546   -0.4243   -1.7265 C   0  0  0  0  0
    1.0901    0.3231   -2.2547 C   0  0  0  0  0
    2.3959   -0.1168   -2.0321 C   0  0  0  0  0
    2.6526   -1.3022   -1.3102 C   0  0  0  0  0
    1.5837   -2.0637   -0.8106 C   0  0  0  0  0
    4.0751   -1.7083   -1.0179 C   0  0  0  0  0
    4.5291   -1.1034    0.2828 C   0  0  0  0  0
    4.3354   -1.7254    1.3711 O   0  0  0  0  0
    5.1151    0.0214    0.2853 O   0  0  0  0  0
   -1.7092   -0.2099    0.7251 N   0  0  0  0  0
   -2.6948    1.0688    1.1558 S   0  0  0  0  0
   -1.9569    1.8297    2.1383 O   0  0  0  0  0
   -3.2338    1.6865   -0.0353 O   0  0  0  0  0
   -4.0285    0.2566    1.9999 C   0  0  0  0  0
   -5.1877   -0.0805    1.2891 C   0  0  0  0  0
   -6.2657   -0.6519    1.9644 C   0  0  0  0  0
   -6.1851   -0.8732    3.3404 C   0  0  0  0  0
   -5.0342   -0.5267    4.0497 C   0  0  0  0  0
   -3.9501    0.0442    3.3810 C   0  0  0  0  0
   -7.5245   -1.5657    4.1713 Cl  0  0  0  0  0
    5.1663   -0.0443    2.4191 Na  0  0  0  0  0
   -1.5980    0.9498   -1.6852 H   0  0  0  0  0
   -1.8399   -0.5028   -2.6987 H   0  0  0  0  0
   -2.9688   -1.2252   -0.6428 H   0  0  0  0  0
   -0.9081   -2.6374    0.4630 H   0  0  0  0  0
   -1.3479   -2.9534   -1.2482 H   0  0  0  0  0
    0.9021    1.2447   -2.7958 H   0  0  0  0  0
    3.2273    0.4814   -2.4014 H   0  0  0  0  0
    1.7699   -2.9681   -0.2379 H   0  0  0  0  0
    4.7367   -1.3840   -1.8311 H   0  0  0  0  0
    4.1572   -2.8009   -0.9725 H   0  0  0  0  0
   -0.7344   -0.0504    0.9932 H   0  0  0  0  0
   -5.2595    0.1138    0.2229 H   0  0  0  0  0
   -7.1679   -0.9105    1.4171 H   0  0  0  0  0
   -4.9809   -0.6894    5.1236 H   0  0  0  0  0
   -3.0603    0.3303    3.9375 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
  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 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
M  CHG  2  13  -1  25   1
M  END

>  <Chemical Name>
CHEMBL133420

>  <PubChem CID>
44353042

>  <Formula>
C17H15ClNNaO4S

>  <Molecular Weight>
387.810000

>  <IUPAC Name>
sodium;2-[2-[(4-chlorophenyl)sulfonylamino]-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-])NS(=O)(=O)C3=CC=C(C=C3)Cl.[Na+]

>  <Isomeric SMILES>
C1C(CC2=C1C=CC(=C2)CC(=O)[O-])NS(=O)(=O)C3=CC=C(C=C3)Cl.[Na+]

>  <InChI Std. ID>
InChI=1S/C17H16ClNO4S.Na/c18-14-3-5-16(6-4-14)24(22,23)19-15-9-12-2-1-11(8-17(20)21)7-13(12)10-15;/h1-7,15,19H,8-10H2,(H,20,21);/q;+1/p-1

>  <InChI Key>
DGYAIUCUCCXSGQ-UHFFFAOYSA-M

