
 CHEMBL131894

 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.9267    0.7663   -0.3349 C   0  0  0  0  0
   -2.4883   -0.6658   -0.1500 C   0  0  0  0  0
   -1.2970   -1.6207   -0.4033 C   0  0  0  0  0
   -0.1261   -0.7661   -0.0358 C   0  0  0  0  0
   -0.4768    0.5828   -0.0072 C   0  0  0  0  0
    0.4661    1.5497    0.2927 C   0  0  0  0  0
    1.7699    1.1409    0.6015 C   0  0  0  0  0
    2.1364   -0.2217    0.5785 C   0  0  0  0  0
    1.1664   -1.1806    0.2454 C   0  0  0  0  0
    3.5363   -0.6921    0.9464 C   0  0  0  0  0
    4.7032    0.1721    0.4626 C   0  0  0  0  0
    4.5503    0.3987   -1.0144 C   0  0  0  0  0
    4.3889    1.5903   -1.4141 O   0  0  0  0  0
    4.2892   -0.5841   -1.7674 O   0  0  0  0  0
   -3.1041   -0.8434    1.2527 C   0  0  0  0  0
   -3.6099   -2.2105    1.3994 N   0  0  0  0  0
   -4.2700   -2.7123    2.8584 S   0  0  0  0  0
   -4.5671   -4.1204    2.7116 O   0  0  0  0  0
   -3.4498   -2.1972    3.9304 O   0  0  0  0  0
   -5.8319   -1.8636    2.8871 C   0  0  0  0  0
   -6.1202   -0.9487    3.9028 C   0  0  0  0  0
   -7.3714   -0.3271    3.9296 C   0  0  0  0  0
   -8.3186   -0.6229    2.9471 C   0  0  0  0  0
   -8.0307   -1.5427    1.9378 C   0  0  0  0  0
   -6.7860   -2.1727    1.9092 C   0  0  0  0  0
   -9.8576    0.1444    2.9860 Cl  0  0  0  0  0
    2.8400    0.7270   -2.6896 Na  0  0  0  0  0
   -2.4096    1.4941    0.3237 H   0  0  0  0  0
   -2.0284    1.0894   -1.3767 H   0  0  0  0  0
   -3.2810   -0.8570   -0.8851 H   0  0  0  0  0
   -1.3370   -2.5356    0.1938 H   0  0  0  0  0
   -1.2361   -1.8833   -1.4652 H   0  0  0  0  0
    0.2037    2.6033    0.3208 H   0  0  0  0  0
    2.5050    1.8994    0.8665 H   0  0  0  0  0
    1.4178   -2.2382    0.2264 H   0  0  0  0  0
    3.6813   -1.7098    0.5600 H   0  0  0  0  0
    3.5825   -0.7728    2.0393 H   0  0  0  0  0
    5.6565   -0.3299    0.6623 H   0  0  0  0  0
    4.7231    1.1294    0.9946 H   0  0  0  0  0
   -3.9341   -0.1381    1.3684 H   0  0  0  0  0
   -2.3624   -0.6367    2.0317 H   0  0  0  0  0
   -3.9783   -2.7041    0.5901 H   0  0  0  0  0
   -5.3915   -0.7285    4.6801 H   0  0  0  0  0
   -7.6063    0.3775    4.7241 H   0  0  0  0  0
   -8.7766   -1.7810    1.1828 H   0  0  0  0  0
   -6.5745   -2.9126    1.1404 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  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 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 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 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 26  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  14  -1  27   1
M  END

>  <Chemical Name>
CHEMBL131894

>  <PubChem CID>
44353167

>  <Formula>
C19H19ClNNaO4S

>  <Molecular Weight>
415.864000

>  <IUPAC Name>
sodium;3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C19H20ClNO4S.Na/c20-17-4-6-18(7-5-17)26(24,25)21-12-14-10-15-3-1-13(2-8-19(22)23)9-16(15)11-14;/h1,3-7,9,14,21H,2,8,10-12H2,(H,22,23);/q;+1/p-1

>  <InChI Key>
DVIXCNGMNHXCLF-UHFFFAOYSA-M

